**Project ID:** plumID:20.029

**Source:** E2F1-DP1_PLUMED-NEST/MULTI_REPLICA/plumed-main.dat

**Originally used with PLUMED version:** 2.6

**Stable:** zipped raw stdout - zipped raw stderr - stderr

**Master:** zipped raw stdout - zipped raw stderr - stderr

#SETTINGS NATOMS=303032 #MOLINFO STRUCTURE=../aacg.pdb use this with gromacs #INCLUDE FILE=../plumed_beads.dat #INCLUDE FILE=../plumed-restraints.dat #INCLUDE FILE=../plumed-SAXS_12q.datMOLINFOThis command is used to provide information on the molecules that are present in your system. More detailsSTRUCTURE=aacg.pdba file in pdb format containing a reference structureWHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More detailsENTITY0=1-2885,2885-1712:-1,6605-6945,6945-2886:-1,2886-3812,6946-7896the atoms that make up a molecule that you wish to alignINCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included fileFILE=plumed_beads.dat # The command: # INCLUDE FILE=plumed_beads.dat # ensures PLUMED loads the contents of the file called plumed_beads.dat # The contents of this file are shown below (click the red comment to hide them).file to be includedbead1:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1,2,3,4,5,18,19the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,1,1,12,12,16Center is computed as a weighted averagebead2:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7,10,13,14the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,32,12Center is computed as a weighted averagebead3:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=20,21,22,29,30the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead4:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=24,27,28the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead5:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=31,41,43,44the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,12,16Center is computed as a weighted averagebead6:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=32,35,38the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead7:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=45,46,47,50,51the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead8:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=52,53,54,65,66the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead9:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=56,59,62,63,64the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead10:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=67,68,69,87,88the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead11:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=71,74,77the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead12:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=80,83,84,85,86the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead13:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=89,90,91,98,99the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead14:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=93,96,97the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead15:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=100,101,102,122,123the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead16:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=104,107,110the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead17:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=113,114,115,116,119the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead18:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=124,125,126,143,144the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead19:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=128,131,132,133the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,1Center is computed as a weighted averagebead20:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=139,140,141,142the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead21:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=134,135,136,137,138the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,16,1Center is computed as a weighted averagebead22:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=145,146,147,158,159the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead23:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=149,152,155,156,157the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead24:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=160,161,162,172,173the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead25:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=164,166,170,171the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,1Center is computed as a weighted averagebead26:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=174,175,176,183,184the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead27:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=178,181,182the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead28:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=185,186,187,202,203the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead29:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=189,192,194,198the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead30:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=204,205,206,216,217the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead31:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=208,211,212,213the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,14Center is computed as a weighted averagebead32:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=218,219,220,235,236the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead33:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=222,225,227,231the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead34:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=237,238,239,249,250the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead35:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=241,243,247,248the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,1Center is computed as a weighted averagebead36:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=251,252,253,263,264the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead37:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=255,257,261,262the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,1Center is computed as a weighted averagebead38:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=265,266,267,285,286the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead39:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=269,272,275the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead40:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=278,281,282,283,284the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead41:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=287,288,289,309,310the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead42:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=291,294,297the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead43:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=300,301,302,303,306the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead44:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=311,312,313,329,330the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead45:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=315,318,319,320the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,1Center is computed as a weighted averagebead46:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=325,326,327,328the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead47:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=321,322,323,324the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead48:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=331,332,333,348,349the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead49:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=335,338,340,344the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead50:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=350,351,352,363,364the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead51:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=354,357,360,361,362the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead52:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=365,366,367,382,383the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead53:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=369,372,374,378the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead54:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=384,385,386,401,402the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead55:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=388,391,393,397the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead56:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=403,404,405,412,413the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead57:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=407,410,411the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead58:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=414,415,416,429,430the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead59:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=418,421the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12Center is computed as a weighted averagebead60:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=425,426,427,428the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,1Center is computed as a weighted averagebead61:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=422,423,424the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,1Center is computed as a weighted averagebead62:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=431,432,433,440,441the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead63:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=435,438,439the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead64:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=442,443,444,446,450,451the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead65:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=452,453,454,462,463the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead66:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=456,459,460,461the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,16Center is computed as a weighted averagebead67:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=464,465,466,469,470the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead68:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=471,472,473,485,486the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead69:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=475,477,481the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead70:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=487,488,489,501,502the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead71:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=491,493,497the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead72:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=503,504,505,513,514the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead73:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=507,510,511,512the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,16Center is computed as a weighted averagebead74:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=515,516,517,532,533the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead75:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=519,522,524,528the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead76:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=534,535,536,546,547the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead77:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=538,541,542,543the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,14Center is computed as a weighted averagebead78:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=548,549,550,570,571the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead79:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=552,555,569the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead80:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=556,557,558,559,560the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,14,1,12Center is computed as a weighted averagebead81:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=565,566,567,568the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead82:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=561,562,563,564the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead83:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=572,573,574,576,580,581the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead84:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=582,583,584,586,590,591the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead85:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=592,593,594,605,606the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead86:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=596,599,602,603,604the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead87:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=607,608,609,621,622the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead88:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=611,613,617the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead89:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=623,624,625,640,641the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead90:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=627,630,632,636the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead91:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=642,643,644,662,663the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead92:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=646,649,652the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead93:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=655,658,659,660,661the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead94:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=664,665,666,678,679the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead95:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=668,670,674the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead96:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=680,681,682,695,696the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead97:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=684,687,690,691,692the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead98:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=697,698,699,717,718the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead99:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=701,704,707the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead100:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=710,713,714,715,716the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead101:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=719,720,721,741,742the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead102:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=723,726,729the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead103:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=732,733,734,735,738the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead104:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=743,744,745,765,766the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead105:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=747,750,753the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead106:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=756,757,758,759,762the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead107:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=767,768,769,784,785the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead108:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=771,773,777,780the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead109:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=786,787,788,805,806the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead110:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=790,793,794,795the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,1Center is computed as a weighted averagebead111:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=801,802,803,804the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead112:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=796,797,798,799,800the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,16,1Center is computed as a weighted averagebead113:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=807,808,809,817,818the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead114:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=811,814,815,816the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,16Center is computed as a weighted averagebead115:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=819,820,821,836,837the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead116:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=823,825,829,832the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead117:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=838,839,840,850,851the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead118:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=842,844,848,849the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,1Center is computed as a weighted averagebead119:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=852,853,854,864,865the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead120:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=856,859,860,861the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,14Center is computed as a weighted averagebead121:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=866,867,868,880,881the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead122:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=870,872,876the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead123:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=882,883,884,899,900the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead124:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=886,889,891,895the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead125:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=901,902,903,914,915the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead126:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=905,908,911,912,913the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead127:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=916,917,918,921,922the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead128:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=923,924,925,940,941the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead129:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=927,929,933,936the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead130:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=942,943,944,957,958the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead131:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=946,949,952,953,954the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead132:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=959,960,961,976,977the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead133:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=963,966,968,972the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead134:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=978,979,980,995,996the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead135:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=982,984,988,991the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead136:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=997,998,999,1001,1005,1006the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead137:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1007,1008,1009,1027,1028the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead138:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1011,1014,1017the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead139:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1020,1023,1024,1025,1026the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead140:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1029,1030,1031,1049,1050the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead141:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1033,1036,1039the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead142:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1042,1045,1046,1047,1048the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead143:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1051,1052,1053,1060,1061the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead144:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1055,1058,1059the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead145:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1062,1063,1064,1082,1083the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead146:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1066,1069,1072the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead147:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1075,1078,1079,1080,1081the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead148:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1084,1085,1086,1096,1097the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead149:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1088,1091,1092,1093the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,14Center is computed as a weighted averagebead150:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1098,1099,1100,1113,1114the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead151:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1102,1105the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12Center is computed as a weighted averagebead152:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1109,1110,1111,1112the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,1Center is computed as a weighted averagebead153:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1106,1107,1108the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,1Center is computed as a weighted averagebead154:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1115,1116,1117,1132,1133the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead155:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1119,1121,1125,1128the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead156:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1134,1135,1136,1149,1150the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead157:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1138,1141,1144,1145,1146the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead158:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1151,1152,1153,1173,1174the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead159:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1155,1158,1172the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead160:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1159,1160,1161,1162,1163the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,14,1,12Center is computed as a weighted averagebead161:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1168,1169,1170,1171the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead162:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1164,1165,1166,1167the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead163:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1175,1176,1177,1192,1193the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead164:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1179,1182,1184,1188the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead165:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1194,1195,1196,1199,1200the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead166:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1201,1202,1203,1210,1211the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead167:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1205,1208,1209the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead168:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1212,1213,1214,1227,1228the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead169:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1216,1219the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12Center is computed as a weighted averagebead170:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1223,1224,1225,1226the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,1Center is computed as a weighted averagebead171:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1220,1221,1222the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,1Center is computed as a weighted averagebead172:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1229,1230,1231,1241,1242the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead173:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1233,1235,1239,1240the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,1Center is computed as a weighted averagebead174:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1243,1244,1245,1255,1256the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead175:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1247,1249,1253,1254the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,1Center is computed as a weighted averagebead176:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1257,1258,1259,1271,1272the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead177:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1261,1263,1267the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead178:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1273,1274,1275,1278,1279the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead179:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1280,1281,1282,1294,1295the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead180:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1284,1286,1290the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead181:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1296,1297,1298,1301,1302the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead182:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1303,1304,1305,1308,1309the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead183:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1310,1311,1312,1332,1333the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead184:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1314,1317,1320the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead185:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1323,1324,1325,1326,1329the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead186:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1334,1335,1336,1351,1352the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead187:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1338,1341,1343,1347the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead188:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1353,1354,1355,1366,1367the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead189:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1357,1360,1363,1364,1365the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead190:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1368,1369,1370,1373,1374the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead191:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1375,1376,1377,1392,1393the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead192:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1379,1382,1384,1388the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead193:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1394,1395,1396,1406,1407the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead194:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1398,1400,1404,1405the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,1Center is computed as a weighted averagebead195:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1408,1409,1410,1423,1424the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead196:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1412,1415,1418,1419,1420the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead197:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1425,1426,1427,1435,1436the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead198:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1429,1432,1433,1434the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,16Center is computed as a weighted averagebead199:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1437,1438,1439,1454,1455the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead200:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1441,1444,1446,1450the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead201:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1456,1457,1458,1478,1479the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead202:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1460,1463,1466the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead203:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1469,1470,1471,1472,1475the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead204:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1480,1481,1482,1495,1496the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead205:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1484,1487,1490,1491,1492the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead206:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1497,1498,1499,1514,1515the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead207:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1501,1504,1506,1510the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead208:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1516,1517,1518,1531,1532the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead209:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1520,1523,1526,1527,1528the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead210:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1533,1534,1535,1546,1547the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead211:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1537,1540,1543,1544,1545the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead212:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1548,1549,1550,1557,1558the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead213:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1552,1555,1556the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead214:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1559,1560,1561,1572,1573the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead215:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1563,1566,1569,1570,1571the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead216:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1574,1575,1576,1589,1590the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead217:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1578,1581,1584,1585,1586the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead218:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1591,1592,1593,1606,1607the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead219:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1595,1598,1601,1602,1603the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead220:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1608,1609,1610,1625,1626the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead221:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1612,1615,1617,1621the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead222:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1627,1628,1629,1637,1638the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead223:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1631,1634,1635,1636the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,16Center is computed as a weighted averagebead224:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1639,1640,1641,1654,1655the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead225:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1643,1646the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12Center is computed as a weighted averagebead226:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1650,1651,1652,1653the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,1Center is computed as a weighted averagebead227:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1647,1648,1649the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,1Center is computed as a weighted averagebead228:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1656,1657,1658,1673,1674the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead229:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1660,1663,1665,1669the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead230:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1675,1676,1677,1690,1691the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead231:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1679,1682,1685,1686the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,32,12Center is computed as a weighted averagebead232:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1692,1693,1694,1704,1705the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead233:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1696,1699,1700,1701the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,14Center is computed as a weighted averagebead234:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1706,1707,1708,1723,1724the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead235:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1710,1712,1716,1719the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead236:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1725,1726,1727,1734,1735the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead237:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1729,1732the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,32Center is computed as a weighted averagebead238:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1736,1737,1738,1748,1749the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead239:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1740,1742,1746,1747the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,1Center is computed as a weighted averagebead240:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1750,1751,1752,1762,1763the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead241:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1754,1756,1760,1761the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,1Center is computed as a weighted averagebead242:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1764,1765,1766,1779,1780the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead243:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1768,1771,1774,1775,1776the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead244:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1781,1782,1783,1798,1799the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead245:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1785,1788,1790,1794the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead246:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1800,1801,1802,1822,1823the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead247:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1804,1807,1810the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead248:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1813,1814,1815,1816,1819the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead249:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1824,1825,1826,1841,1842the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead250:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1828,1831,1833,1837the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead251:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1843,1844,1845,1860,1861the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead252:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1847,1850,1852,1856the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead253:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1862,1863,1864,1871,1872the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead254:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1866,1869,1870the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead255:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1873,1874,1875,1886,1887the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead256:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1877,1880,1883,1884,1885the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead257:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1888,1889,1890,1898,1899the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead258:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1892,1895,1896,1897the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,16Center is computed as a weighted averagebead259:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1900,1901,1902,1912,1913the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead260:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1904,1906,1910,1911the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,1Center is computed as a weighted averagebead261:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1914,1915,1916,1924,1925the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead262:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1918,1921,1922,1923the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,16Center is computed as a weighted averagebead263:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1926,1927,1928,1935,1936the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead264:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1930,1933,1934the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead265:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1937,1938,1939,1952,1953the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead266:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1941,1944,1947,1948,1949the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead267:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1954,1955,1956,1976,1977the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead268:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1958,1961,1964the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead269:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1967,1968,1969,1970,1973the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead270:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1978,1979,1980,1995,1996the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead271:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1982,1985,1987,1991the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead272:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1997,1998,1999,2001,2005,2006the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead273:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2007,2008,2009,2026,2027the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead274:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2011,2014,2015,2016the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,1Center is computed as a weighted averagebead275:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2022,2023,2024,2025the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead276:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2017,2018,2019,2020,2021the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,16,1Center is computed as a weighted averagebead277:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2028,2029,2030,2042,2043the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead278:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2032,2034,2038the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead279:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2044,2045,2046,2056,2057the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead280:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2048,2050,2054,2055the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,1Center is computed as a weighted averagebead281:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2058,2059,2060,2067,2068the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead282:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2062,2065the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,32Center is computed as a weighted averagebead283:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2069,2070,2071,2084,2085the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead284:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2073,2076,2079,2080,2081the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead285:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2086,2087,2088,2096,2097the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead286:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2090,2093,2094,2095the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,16Center is computed as a weighted averagebead287:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2098,2099,2100,2115,2116the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead288:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2102,2105,2107,2111the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead289:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2117,2118,2119,2139,2140the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead290:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2121,2124,2127the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead291:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2130,2131,2132,2133,2136the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead292:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2141,2142,2143,2150,2151the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead293:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2145,2148,2149the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead294:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2152,2153,2154,2169,2170the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead295:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2156,2158,2162,2165the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead296:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2171,2172,2173,2175,2179,2180the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead297:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2181,2182,2183,2191,2192the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead298:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2185,2188,2189,2190the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,16Center is computed as a weighted averagebead299:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2193,2203,2205,2206the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,12,16Center is computed as a weighted averagebead300:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2194,2197,2200the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead301:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2207,2208,2209,2211,2215,2216the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead302:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2217,2218,2219,2230,2231the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead303:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2221,2224,2227,2228,2229the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead304:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2232,2233,2234,2247,2248the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead305:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2236,2239,2242,2243,2244the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead306:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2249,2250,2251,2264,2265the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead307:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2253,2256,2259,2260the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,32,12Center is computed as a weighted averagebead308:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2266,2267,2268,2280,2281the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead309:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2270,2272,2276the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead310:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2282,2283,2284,2297,2298the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead311:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2286,2289,2292,2293the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,32,12Center is computed as a weighted averagebead312:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2299,2300,2301,2313,2314the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead313:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2303,2305,2309the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead314:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2315,2316,2317,2332,2333the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead315:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2319,2321,2325,2328the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead316:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2334,2335,2336,2354,2355the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead317:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2338,2341,2344the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead318:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2347,2350,2351,2352,2353the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead319:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2356,2357,2358,2360,2364,2365the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead320:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2366,2376,2378,2379the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,12,16Center is computed as a weighted averagebead321:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2367,2370,2373the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead322:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2380,2390,2392,2393the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,12,16Center is computed as a weighted averagebead323:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2381,2384,2387the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead324:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2394,2395,2396,2407,2408the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead325:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2398,2401,2404,2405,2406the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead326:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2409,2410,2411,2421,2422the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead327:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2413,2415,2419,2420the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,1Center is computed as a weighted averagebead328:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2423,2424,2425,2438,2439the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead329:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2427,2430,2433,2434,2435the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead330:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2440,2441,2442,2457,2458the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead331:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2444,2447,2449,2453the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead332:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2459,2460,2461,2474,2475the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead333:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2463,2466,2469,2470,2471the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead334:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2476,2477,2478,2480,2484,2485the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead335:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2486,2487,2488,2500,2501the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead336:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2490,2492,2496the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead337:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2502,2503,2504,2512,2513the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead338:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2506,2509,2510,2511the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,16Center is computed as a weighted averagebead339:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2514,2515,2516,2523,2524the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead340:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2518,2521,2522the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead341:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2525,2526,2527,2534,2535the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead342:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2529,2532,2533the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead343:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2536,2537,2538,2549,2550the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead344:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2540,2543,2546,2547,2548the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead345:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2551,2552,2553,2563,2564the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead346:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2555,2558,2559,2560the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,14Center is computed as a weighted averagebead347:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2565,2566,2567,2583,2584the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead348:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2569,2572,2573,2574the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,1Center is computed as a weighted averagebead349:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2579,2580,2581,2582the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead350:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2575,2576,2577,2578the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead351:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2585,2586,2587,2600,2601the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead352:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2589,2592,2595,2596,2597the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead353:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2602,2603,2604,2619,2620the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead354:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2606,2608,2612,2615the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead355:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2621,2622,2623,2630,2631the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead356:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2625,2628,2629the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead357:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2632,2633,2634,2649,2650the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead358:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2636,2639,2641,2645the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead359:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2651,2652,2653,2671,2672the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead360:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2655,2658,2661the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead361:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2664,2667,2668,2669,2670the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead362:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2673,2674,2675,2682,2683the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead363:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2677,2680,2681the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead364:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2684,2685,2686,2704,2705the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead365:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2688,2691,2694the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead366:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2697,2700,2701,2702,2703the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead367:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2706,2707,2708,2721,2722the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead368:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2710,2713,2716,2717,2718the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead369:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2723,2724,2725,2728,2729the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead370:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2730,2740,2742,2743the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,12,16Center is computed as a weighted averagebead371:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2731,2734,2737the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead372:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2744,2745,2746,2761,2762the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead373:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2748,2750,2754,2757the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead374:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2763,2764,2765,2773,2774the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead375:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2767,2770,2771,2772the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,16Center is computed as a weighted averagebead376:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2775,2776,2777,2789,2790the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead377:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2779,2781,2785the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead378:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2791,2792,2793,2809,2810the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead379:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2795,2798,2799,2800the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,1Center is computed as a weighted averagebead380:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2805,2806,2807,2808the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead381:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2801,2802,2803,2804the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead382:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2811,2812,2813,2828,2829the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead383:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2815,2818,2820,2824the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead384:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2830,2831,2832,2839,2840the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead385:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2834,2837the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,32Center is computed as a weighted averagebead386:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2841,2851,2853,2854the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,12,16Center is computed as a weighted averagebead387:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2842,2845,2848the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead388:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2855,2856,2857,2868,2869the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead389:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2859,2862,2865,2866,2867the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead390:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2870,2871,2872,2883,2884,2885the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16,16Center is computed as a weighted averagebead391:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2874,2877,2880,2881,2882the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead392:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2886,2887,2888,2889,2890,2910,2911the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,1,1,12,12,16Center is computed as a weighted averagebead393:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2892,2895,2898the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead394:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2901,2902,2903,2904,2907the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead395:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2912,2913,2914,2917,2918the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead396:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2919,2920,2921,2928,2929the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead397:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2923,2926,2927the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead398:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2930,2931,2932,2945,2946the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead399:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2934,2937the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12Center is computed as a weighted averagebead400:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2941,2942,2943,2944the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,1Center is computed as a weighted averagebead401:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2938,2939,2940the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,1Center is computed as a weighted averagebead402:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2947,2948,2949,2962,2963the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead403:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2951,2954,2957,2958the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,32,12Center is computed as a weighted averagebead404:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2964,2965,2966,2986,2987the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead405:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2968,2971,2974the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead406:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2977,2978,2979,2980,2983the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead407:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2988,2989,2990,3000,3001the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead408:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2992,2995,2996,2997the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,14Center is computed as a weighted averagebead409:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3002,3003,3004,3024,3025the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead410:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3006,3009,3012the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead411:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3015,3016,3017,3018,3021the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead412:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3026,3027,3028,3046,3047the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead413:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3030,3033,3036the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead414:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3039,3042,3043,3044,3045the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead415:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3048,3049,3050,3053,3054the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead416:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3055,3056,3057,3068,3069the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead417:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3059,3062,3065,3066,3067the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead418:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3070,3071,3072,3090,3091the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead419:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3074,3077,3080the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead420:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3083,3086,3087,3088,3089the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead421:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3092,3093,3094,3104,3105the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead422:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3096,3099,3100,3101the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,14Center is computed as a weighted averagebead423:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3106,3107,3108,3111,3112the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead424:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3113,3114,3115,3133,3134the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead425:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3117,3120,3123the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead426:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3126,3129,3130,3131,3132the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead427:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3135,3136,3137,3140,3141the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead428:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3142,3143,3144,3159,3160the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead429:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3146,3149,3151,3155the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead430:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3161,3162,3163,3183,3184the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead431:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3165,3168,3171the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead432:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3174,3175,3176,3177,3180the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead433:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3185,3186,3187,3200,3201the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead434:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3189,3192the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12Center is computed as a weighted averagebead435:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3196,3197,3198,3199the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,1Center is computed as a weighted averagebead436:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3193,3194,3195the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,1Center is computed as a weighted averagebead437:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3202,3203,3204,3220,3221the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead438:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3206,3209,3210,3211the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,1Center is computed as a weighted averagebead439:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3216,3217,3218,3219the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead440:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3212,3213,3214,3215the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead441:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3222,3223,3224,3231,3232the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead442:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3226,3229,3230the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead443:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3233,3234,3235,3248,3249the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead444:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3237,3240,3243,3244the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,32,12Center is computed as a weighted averagebead445:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3250,3251,3252,3270,3271the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead446:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3254,3257,3260the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead447:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3263,3266,3267,3268,3269the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead448:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3272,3273,3274,3286,3287the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead449:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3276,3278,3282the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead450:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3288,3289,3290,3297,3298the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead451:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3292,3295the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,32Center is computed as a weighted averagebead452:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3299,3300,3301,3312,3313the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead453:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3303,3306,3309,3310,3311the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead454:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3314,3315,3316,3334,3335the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead455:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3318,3321,3324the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead456:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3327,3330,3331,3332,3333the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead457:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3336,3337,3338,3350,3351the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead458:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3340,3342,3346the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead459:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3352,3353,3354,3367,3368the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead460:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3356,3359,3362,3363,3364the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead461:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3369,3370,3371,3391,3392the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead462:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3373,3376,3379the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead463:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3382,3383,3384,3385,3388the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead464:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3393,3394,3395,3413,3414the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead465:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3397,3400,3403the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead466:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3406,3409,3410,3411,3412the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead467:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3415,3416,3417,3420,3421the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead468:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3422,3423,3424,3434,3435the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead469:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3426,3428,3432,3433the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,1Center is computed as a weighted averagebead470:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3436,3437,3438,3448,3449the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead471:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3440,3442,3446,3447the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,1Center is computed as a weighted averagebead472:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3450,3451,3452,3459,3460the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead473:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3454,3457,3458the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead474:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3461,3462,3463,3480,3481the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead475:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3465,3468,3469,3470the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,1Center is computed as a weighted averagebead476:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3476,3477,3478,3479the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead477:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3471,3472,3473,3474,3475the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,16,1Center is computed as a weighted averagebead478:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3482,3483,3484,3494,3495the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead479:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3486,3489,3490,3491the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,14Center is computed as a weighted averagebead480:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3496,3497,3498,3509,3510the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead481:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3500,3503,3506,3507,3508the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead482:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3511,3512,3513,3525,3526the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead483:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3515,3517,3521the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead484:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3527,3528,3529,3531,3535,3536the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead485:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3537,3538,3539,3547,3548the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead486:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3541,3544,3545,3546the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,16Center is computed as a weighted averagebead487:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3549,3550,3551,3562,3563the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead488:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3553,3556,3559,3560,3561the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead489:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3564,3565,3566,3581,3582the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead490:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3568,3571,3573,3577the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead491:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3583,3584,3585,3597,3598the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead492:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3587,3589,3593the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead493:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3599,3600,3601,3603,3607,3608the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead494:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3609,3610,3611,3622,3623the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead495:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3613,3616,3619,3620,3621the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead496:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3624,3625,3626,3642,3643the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead497:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3628,3631,3632,3633the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,1Center is computed as a weighted averagebead498:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3638,3639,3640,3641the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead499:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3634,3635,3636,3637the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead500:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3644,3645,3646,3653,3654the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead501:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3648,3651,3652the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead502:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3655,3656,3657,3659,3663,3664the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead503:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3665,3666,3667,3669,3673,3674the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead504:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3675,3676,3677,3685,3686the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead505:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3679,3682,3683,3684the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,16Center is computed as a weighted averagebead506:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3687,3688,3689,3699,3700the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead507:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3691,3694,3695,3696the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,14Center is computed as a weighted averagebead508:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3701,3702,3703,3716,3717the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead509:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3705,3708the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12Center is computed as a weighted averagebead510:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3712,3713,3714,3715the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,1Center is computed as a weighted averagebead511:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3709,3710,3711the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,1Center is computed as a weighted averagebead512:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3718,3719,3720,3735,3736the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead513:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3722,3724,3728,3731the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead514:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3737,3738,3739,3754,3755the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead515:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3741,3744,3746,3750the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead516:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3756,3766,3768,3769the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,12,16Center is computed as a weighted averagebead517:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3757,3760,3763the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead518:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3770,3771,3772,3782,3783the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead519:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3774,3777,3778,3779the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,14Center is computed as a weighted averagebead520:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3784,3785,3786,3797,3798the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead521:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3788,3791,3794,3795,3796the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead522:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3799,3800,3801,3808,3809the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead523:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3803,3806,3807the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead524:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3810,3811,3812,3814,3818,3819the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead525:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3820,3821,3822,3839,3840the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead526:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3824,3827,3828,3829the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,1Center is computed as a weighted averagebead527:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3835,3836,3837,3838the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead528:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3830,3831,3832,3833,3834the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,16,1Center is computed as a weighted averagebead529:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3841,3842,3843,3851,3852the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead530:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3845,3848,3849,3850the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,16Center is computed as a weighted averagebead531:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3853,3854,3855,3868,3869the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead532:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3857,3860,3863,3864,3865the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead533:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3870,3871,3872,3890,3891the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead534:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3874,3877,3880the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead535:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3883,3886,3887,3888,3889the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead536:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3892,3893,3894,3904,3905the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead537:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3896,3899,3900,3901the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,14Center is computed as a weighted averagebead538:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3906,3907,3908,3923,3924the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead539:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3910,3912,3916,3919the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead540:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3925,3926,3927,3947,3948the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead541:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3929,3932,3935the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead542:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3938,3939,3940,3941,3944the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead543:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3949,3950,3951,3971,3972the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead544:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3953,3956,3959the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead545:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3962,3963,3964,3965,3968the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead546:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3973,3974,3975,3995,3996the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead547:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3977,3980,3983the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead548:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3986,3987,3988,3989,3992the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead549:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=3997,3998,3999,4011,4012the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead550:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4001,4003,4007the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead551:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4013,4014,4015,4032,4033the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead552:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4017,4020,4021,4022the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,1Center is computed as a weighted averagebead553:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4028,4029,4030,4031the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead554:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4023,4024,4025,4026,4027the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,16,1Center is computed as a weighted averagebead555:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4034,4035,4036,4044,4045the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead556:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4038,4041,4042,4043the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,16Center is computed as a weighted averagebead557:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4046,4047,4048,4050,4054,4055the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead558:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4056,4057,4058,4073,4074the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead559:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4060,4063,4065,4069the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead560:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4075,4076,4077,4087,4088the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead561:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4079,4082,4083,4084the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,14Center is computed as a weighted averagebead562:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4089,4090,4091,4103,4104the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead563:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4093,4095,4099the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead564:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4105,4106,4107,4122,4123the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead565:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4109,4112,4114,4118the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead566:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4124,4125,4126,4139,4140the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead567:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4128,4131,4134,4135the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,32,12Center is computed as a weighted averagebead568:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4141,4142,4143,4145,4149,4150the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead569:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4151,4152,4153,4166,4167the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead570:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4155,4158,4161,4162the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,32,12Center is computed as a weighted averagebead571:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4168,4169,4170,4180,4181the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead572:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4172,4175,4176,4177the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,14Center is computed as a weighted averagebead573:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4182,4183,4184,4199,4200the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead574:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4186,4188,4192,4195the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead575:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4201,4202,4203,4218,4219the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead576:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4205,4207,4211,4214the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead577:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4220,4221,4222,4229,4230the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead578:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4224,4227,4228the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead579:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4231,4232,4233,4251,4252the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead580:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4235,4238,4241the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead581:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4244,4247,4248,4249,4250the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead582:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4253,4254,4255,4266,4267the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead583:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4257,4260,4263,4264,4265the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead584:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4268,4269,4270,4288,4289the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead585:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4272,4275,4278the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead586:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4281,4284,4285,4286,4287the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead587:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4290,4291,4292,4310,4311the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead588:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4294,4297,4300the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead589:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4303,4306,4307,4308,4309the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead590:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4312,4313,4314,4325,4326the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead591:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4316,4319,4322,4323,4324the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead592:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4327,4328,4329,4344,4345the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead593:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4331,4333,4337,4340the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead594:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4346,4347,4348,4366,4367the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead595:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4350,4353,4356the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead596:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4359,4362,4363,4364,4365the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead597:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4368,4369,4370,4390,4391the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead598:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4372,4375,4389the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead599:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4376,4377,4378,4379,4380the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,14,1,12Center is computed as a weighted averagebead600:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4385,4386,4387,4388the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead601:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4381,4382,4383,4384the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead602:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4392,4393,4394,4409,4410the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead603:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4396,4398,4402,4405the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead604:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4411,4412,4413,4416,4417the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead605:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4418,4419,4420,4435,4436the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead606:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4422,4425,4427,4431the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead607:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4437,4447,4449,4450the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,12,16Center is computed as a weighted averagebead608:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4438,4441,4444the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead609:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4451,4452,4453,4463,4464the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead610:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4455,4457,4461,4462the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,1Center is computed as a weighted averagebead611:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4465,4466,4467,4477,4478the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead612:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4469,4472,4473,4474the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,14Center is computed as a weighted averagebead613:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4479,4480,4481,4488,4489the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead614:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4483,4486,4487the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead615:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4490,4491,4492,4494,4498,4499the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead616:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4500,4501,4502,4515,4516the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead617:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4504,4507,4510,4511,4512the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead618:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4517,4518,4519,4530,4531the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead619:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4521,4524,4527,4528,4529the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead620:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4532,4533,4534,4541,4542the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead621:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4536,4539the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,32Center is computed as a weighted averagebead622:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4543,4544,4545,4558,4559the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead623:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4547,4550,4553,4554,4555the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead624:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4560,4561,4562,4572,4573the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead625:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4564,4567,4568,4569the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,14Center is computed as a weighted averagebead626:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4574,4575,4576,4591,4592the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead627:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4578,4581,4583,4587the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead628:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4593,4594,4595,4606,4607the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead629:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4597,4600,4603,4604,4605the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead630:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4608,4609,4610,4622,4623the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead631:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4612,4614,4618the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead632:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4624,4625,4626,4637,4638the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead633:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4628,4631,4634,4635,4636the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead634:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4639,4640,4641,4661,4662the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead635:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4643,4646,4649the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead636:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4652,4653,4654,4655,4658the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead637:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4663,4664,4665,4678,4679the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead638:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4667,4670,4673,4674,4675the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead639:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4680,4681,4682,4702,4703the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead640:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4684,4687,4690the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead641:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4693,4694,4695,4696,4699the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead642:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4704,4705,4706,4726,4727the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead643:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4708,4711,4714the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead644:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4717,4718,4719,4720,4723the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead645:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4728,4729,4730,4745,4746the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead646:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4732,4735,4737,4741the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead647:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4747,4748,4749,4760,4761the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead648:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4751,4754,4757,4758,4759the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead649:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4762,4763,4764,4784,4785the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead650:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4766,4769,4772the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead651:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4775,4776,4777,4778,4781the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead652:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4786,4787,4788,4803,4804the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead653:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4790,4792,4796,4799the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead654:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4805,4806,4807,4825,4826the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead655:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4809,4812,4815the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead656:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4818,4821,4822,4823,4824the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead657:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4827,4828,4829,4842,4843the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead658:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4831,4834,4837,4838,4839the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead659:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4844,4845,4846,4864,4865the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead660:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4848,4851,4854the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead661:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4857,4860,4861,4862,4863the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead662:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4866,4867,4868,4881,4882the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead663:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4870,4873,4876,4877,4878the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead664:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4883,4884,4885,4892,4893the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead665:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4887,4890,4891the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead666:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4894,4895,4896,4909,4910the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead667:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4898,4901,4904,4905,4906the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead668:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4911,4912,4913,4928,4929the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead669:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4915,4918,4920,4924the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead670:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4930,4931,4932,4945,4946the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead671:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4934,4937,4940,4941,4942the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead672:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4947,4948,4949,4960,4961the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead673:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4951,4954,4957,4958,4959the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead674:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4962,4963,4964,4979,4980the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead675:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4966,4969,4971,4975the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead676:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4981,4982,4983,4998,4999the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead677:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=4985,4987,4991,4994the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead678:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5000,5001,5002,5017,5018the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead679:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5004,5007,5009,5013the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead680:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5019,5020,5021,5034,5035the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead681:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5023,5026,5029,5030,5031the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead682:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5036,5037,5038,5051,5052the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead683:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5040,5043,5046,5047,5048the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead684:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5053,5054,5055,5070,5071the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead685:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5057,5059,5063,5066the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead686:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5072,5073,5074,5076,5080,5081the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead687:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5082,5083,5084,5100,5101the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead688:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5086,5089,5090,5091the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,1Center is computed as a weighted averagebead689:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5096,5097,5098,5099the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead690:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5092,5093,5094,5095the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead691:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5102,5103,5104,5122,5123the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead692:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5106,5109,5112the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead693:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5115,5118,5119,5120,5121the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead694:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5124,5125,5126,5136,5137the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead695:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5128,5131,5132,5133the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,14Center is computed as a weighted averagebead696:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5138,5139,5140,5155,5156the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead697:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5142,5145,5147,5151the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead698:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5157,5158,5159,5171,5172the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead699:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5161,5163,5167the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead700:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5173,5174,5175,5188,5189the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead701:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5177,5180,5183,5184,5185the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead702:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5190,5191,5192,5212,5213the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead703:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5194,5197,5200the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead704:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5203,5204,5205,5206,5209the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead705:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5214,5215,5216,5226,5227the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead706:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5218,5221,5222,5223the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,14Center is computed as a weighted averagebead707:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5228,5229,5230,5250,5251the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead708:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5232,5235,5238the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead709:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5241,5242,5243,5244,5247the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead710:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5252,5253,5254,5267,5268the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead711:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5256,5259the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12Center is computed as a weighted averagebead712:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5263,5264,5265,5266the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,1Center is computed as a weighted averagebead713:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5260,5261,5262the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,1Center is computed as a weighted averagebead714:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5269,5270,5271,5273,5277,5278the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead715:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5279,5280,5281,5292,5293the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead716:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5283,5286,5289,5290,5291the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead717:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5294,5295,5296,5309,5310the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead718:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5298,5301,5304,5305,5306the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead719:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5311,5312,5313,5326,5327the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead720:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5315,5318,5321,5322,5323the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead721:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5328,5329,5330,5332,5336,5337the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead722:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5338,5339,5340,5347,5348the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead723:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5342,5345,5346the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead724:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5349,5350,5351,5371,5372the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead725:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5353,5356,5359the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead726:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5362,5363,5364,5365,5368the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead727:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5373,5383,5385,5386the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,12,16Center is computed as a weighted averagebead728:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5374,5377,5380the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead729:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5387,5397,5399,5400the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,12,16Center is computed as a weighted averagebead730:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5388,5391,5394the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead731:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5401,5411,5413,5414the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,12,16Center is computed as a weighted averagebead732:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5402,5405,5408the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead733:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5415,5425,5427,5428the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,12,16Center is computed as a weighted averagebead734:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5416,5419,5422the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead735:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5429,5430,5431,5441,5442the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead736:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5433,5436,5437,5438the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,14Center is computed as a weighted averagebead737:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5443,5444,5445,5452,5453the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead738:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5447,5450,5451the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead739:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5454,5455,5456,5468,5469the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead740:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5458,5460,5464the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead741:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5470,5471,5472,5487,5488the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead742:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5474,5476,5480,5483the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead743:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5489,5490,5491,5504,5505the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead744:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5493,5496the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12Center is computed as a weighted averagebead745:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5500,5501,5502,5503the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,1Center is computed as a weighted averagebead746:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5497,5498,5499the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,1Center is computed as a weighted averagebead747:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5506,5507,5508,5523,5524the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead748:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5510,5513,5515,5519the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead749:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5525,5535,5537,5538the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,12,16Center is computed as a weighted averagebead750:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5526,5529,5532the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead751:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5539,5540,5541,5557,5558the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead752:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5543,5546,5547,5548the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,1Center is computed as a weighted averagebead753:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5553,5554,5555,5556the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead754:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5549,5550,5551,5552the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead755:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5559,5560,5561,5576,5577the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead756:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5563,5565,5569,5572the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead757:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5578,5579,5580,5595,5596the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead758:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5582,5584,5588,5591the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead759:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5597,5598,5599,5611,5612the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead760:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5601,5603,5607the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead761:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5613,5614,5615,5625,5626the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead762:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5617,5620,5621,5622the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,14Center is computed as a weighted averagebead763:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5627,5628,5629,5639,5640the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead764:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5631,5633,5637,5638the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,1Center is computed as a weighted averagebead765:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5641,5642,5643,5650,5651the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead766:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5645,5648,5649the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead767:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5652,5653,5654,5672,5673the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead768:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5656,5659,5662the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead769:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5665,5668,5669,5670,5671the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead770:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5674,5675,5676,5694,5695the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead771:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5678,5681,5684the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead772:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5687,5690,5691,5692,5693the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead773:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5696,5697,5698,5708,5709the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead774:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5700,5702,5706,5707the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,1Center is computed as a weighted averagebead775:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5710,5711,5712,5724,5725the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead776:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5714,5716,5720the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead777:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5726,5727,5728,5743,5744the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead778:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5730,5732,5736,5739the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead779:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5745,5746,5747,5755,5756the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead780:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5749,5752,5753,5754the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,16Center is computed as a weighted averagebead781:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5757,5758,5759,5766,5767the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead782:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5761,5764the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,32Center is computed as a weighted averagebead783:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5768,5769,5770,5777,5778the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead784:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5772,5775,5776the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead785:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5779,5780,5781,5796,5797the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead786:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5783,5785,5789,5792the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead787:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5798,5799,5800,5807,5808the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead788:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5802,5805,5806the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead789:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5809,5810,5811,5821,5822the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead790:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5813,5816,5817,5818the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,14Center is computed as a weighted averagebead791:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5823,5824,5825,5833,5834the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead792:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5827,5830,5831,5832the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,16Center is computed as a weighted averagebead793:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5835,5836,5837,5855,5856the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead794:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5839,5842,5845the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead795:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5848,5851,5852,5853,5854the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead796:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5857,5858,5859,5875,5876the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead797:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5861,5864,5865,5866the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,1Center is computed as a weighted averagebead798:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5871,5872,5873,5874the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead799:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5867,5868,5869,5870the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead800:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5877,5878,5879,5890,5891the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead801:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5881,5884,5887,5888,5889the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead802:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5892,5893,5894,5911,5912the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead803:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5896,5899,5900,5901the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,1Center is computed as a weighted averagebead804:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5907,5908,5909,5910the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead805:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5902,5903,5904,5905,5906the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,16,1Center is computed as a weighted averagebead806:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5913,5914,5915,5930,5931the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead807:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5917,5920,5922,5926the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead808:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5932,5933,5934,5950,5951the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead809:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5936,5939,5940,5941the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,1Center is computed as a weighted averagebead810:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5946,5947,5948,5949the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead811:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5942,5943,5944,5945the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead812:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5952,5953,5954,5964,5965the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead813:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5956,5959,5960,5961the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,14Center is computed as a weighted averagebead814:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5966,5967,5968,5984,5985the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead815:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5970,5973,5974,5975the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,1Center is computed as a weighted averagebead816:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5980,5981,5982,5983the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead817:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5976,5977,5978,5979the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead818:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5986,5987,5988,5996,5997the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead819:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5990,5993,5994,5995the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,16Center is computed as a weighted averagebead820:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=5998,5999,6000,6010,6011the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead821:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6002,6005,6006,6007the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,14Center is computed as a weighted averagebead822:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6012,6013,6014,6024,6025the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead823:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6016,6018,6022,6023the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,1Center is computed as a weighted averagebead824:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6026,6027,6028,6044,6045the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead825:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6030,6033,6034,6035the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,1Center is computed as a weighted averagebead826:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6040,6041,6042,6043the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead827:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6036,6037,6038,6039the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead828:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6046,6047,6048,6059,6060the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead829:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6050,6053,6056,6057,6058the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead830:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6061,6062,6063,6078,6079the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead831:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6065,6067,6071,6074the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead832:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6080,6081,6082,6095,6096the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead833:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6084,6087the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12Center is computed as a weighted averagebead834:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6091,6092,6093,6094the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,1Center is computed as a weighted averagebead835:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6088,6089,6090the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,1Center is computed as a weighted averagebead836:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6097,6098,6099,6107,6108the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead837:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6101,6104,6105,6106the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,16Center is computed as a weighted averagebead838:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6109,6110,6111,6119,6120the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead839:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6113,6116,6117,6118the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,16Center is computed as a weighted averagebead840:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6121,6122,6123,6138,6139the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead841:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6125,6127,6131,6134the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead842:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6140,6141,6142,6153,6154the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead843:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6144,6147,6150,6151,6152the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead844:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6155,6156,6157,6169,6170the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead845:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6159,6161,6165the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead846:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6171,6172,6173,6188,6189the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead847:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6175,6178,6180,6184the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead848:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6190,6191,6192,6210,6211the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead849:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6194,6197,6200the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead850:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6203,6206,6207,6208,6209the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead851:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6212,6213,6214,6234,6235the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead852:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6216,6219,6222the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead853:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6225,6226,6227,6228,6231the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead854:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6236,6237,6238,6251,6252the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead855:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6240,6243,6246,6247the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,32,12Center is computed as a weighted averagebead856:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6253,6254,6255,6258,6259the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead857:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6260,6261,6262,6275,6276the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead858:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6264,6267,6270,6271the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,32,12Center is computed as a weighted averagebead859:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6277,6278,6279,6281,6285,6286the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead860:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6287,6288,6289,6296,6297the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead861:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6291,6294the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,32Center is computed as a weighted averagebead862:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6298,6299,6300,6303,6304the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead863:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6305,6306,6307,6322,6323the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead864:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6309,6312,6314,6318the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead865:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6324,6325,6326,6337,6338the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead866:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6328,6331,6334,6335,6336the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead867:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6339,6340,6341,6348,6349the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead868:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6343,6346,6347the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead869:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6350,6351,6352,6355,6356the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead870:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6357,6358,6359,6366,6367the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead871:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6361,6364,6365the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead872:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6368,6369,6370,6377,6378the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead873:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6372,6375the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,32Center is computed as a weighted averagebead874:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6379,6380,6381,6388,6389the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead875:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6383,6386,6387the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead876:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6390,6391,6392,6394,6398,6399the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead877:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6400,6401,6402,6413,6414the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead878:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6404,6407,6410,6411,6412the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead879:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6415,6416,6417,6425,6426the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead880:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6419,6422,6423,6424the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,16Center is computed as a weighted averagebead881:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6427,6428,6429,6444,6445the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead882:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6431,6434,6436,6440the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead883:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6446,6447,6448,6466,6467the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead884:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6450,6453,6456the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead885:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6459,6462,6463,6464,6465the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead886:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6468,6469,6470,6483,6484the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead887:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6472,6475,6478,6479the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,32,12Center is computed as a weighted averagebead888:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6485,6486,6487,6489,6493,6494the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead889:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6495,6496,6497,6517,6518the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead890:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6499,6502,6505the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead891:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6508,6509,6510,6511,6514the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,14,14Center is computed as a weighted averagebead892:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6519,6520,6521,6528,6529the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead893:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6523,6526,6527the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead894:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6530,6531,6532,6547,6548the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead895:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6534,6537,6539,6543the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead896:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6549,6550,6551,6563,6564the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead897:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6553,6555,6559the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead898:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6565,6575,6577,6578the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,12,16Center is computed as a weighted averagebead899:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6566,6569,6572the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead900:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6579,6580,6581,6599,6600the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead901:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6583,6586,6589the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead902:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6592,6595,6596,6597,6598the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,1,1,1Center is computed as a weighted averagebead903:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6601,6602,6603,6605,6609,6610the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead904:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6611,6612,6613,6628,6629the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead905:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6615,6618,6620,6624the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead906:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6630,6631,6632,6643,6644the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead907:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6634,6637,6640,6641,6642the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead908:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6645,6655,6657,6658the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,12,16Center is computed as a weighted averagebead909:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6646,6649,6652the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead910:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6659,6660,6661,6678,6679the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead911:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6663,6666,6667,6668the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,1Center is computed as a weighted averagebead912:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6674,6675,6676,6677the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead913:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6669,6670,6671,6672,6673the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,16,1Center is computed as a weighted averagebead914:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6680,6681,6682,6694,6695the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead915:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6684,6686,6690the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead916:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6696,6697,6698,6708,6709the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead917:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6700,6702,6706,6707the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,1Center is computed as a weighted averagebead918:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6710,6711,6712,6723,6724the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead919:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6714,6717,6720,6721,6722the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,16Center is computed as a weighted averagebead920:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6725,6726,6727,6740,6741the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead921:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6729,6732,6735,6736the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,32,12Center is computed as a weighted averagebead922:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6742,6743,6744,6746,6750,6751the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead923:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6752,6753,6754,6767,6768the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead924:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6756,6759,6762,6763,6764the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16,14Center is computed as a weighted averagebead925:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6769,6770,6771,6774,6775the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead926:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6776,6777,6778,6788,6789the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead927:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6780,6782,6786,6787the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,1Center is computed as a weighted averagebead928:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6790,6791,6792,6804,6805the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead929:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6794,6796,6800the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead930:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6806,6807,6808,6811,6812the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead931:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6813,6814,6815,6818,6819the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead932:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6820,6821,6822,6834,6835the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead933:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6824,6826,6830the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead934:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6836,6837,6838,6854,6855the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead935:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6840,6843,6844,6845the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,1Center is computed as a weighted averagebead936:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6850,6851,6852,6853the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead937:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6846,6847,6848,6849the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,1,12,1Center is computed as a weighted averagebead938:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6856,6857,6858,6873,6874the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead939:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6860,6862,6866,6869the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,12Center is computed as a weighted averagebead940:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6875,6876,6877,6887,6888the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead941:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6879,6881,6885,6886the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,1Center is computed as a weighted averagebead942:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6889,6890,6891,6901,6902the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead943:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6893,6895,6899,6900the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,1Center is computed as a weighted averagebead944:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6903,6904,6905,6907,6911,6912the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,12,16Center is computed as a weighted averagebead945:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6913,6914,6915,6918,6919the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead946:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6920,6921,6922,6929,6930the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16Center is computed as a weighted averagebead947:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6924,6927,6928the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,1Center is computed as a weighted averagebead948:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6931,6932,6933,6943,6944,6945the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,1,12,12,16,16Center is computed as a weighted averagebead949:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6935,6937,6941,6942the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16,1Center is computed as a weighted averagebead950:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6948,6951,6953the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead951:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6954,6970,6972the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead952:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6956,6957the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead953:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6966,6968,6969the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,16Center is computed as a weighted averagebead954:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6959,6960,6964,6965the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16Center is computed as a weighted averagebead955:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6976,6977,6978,6979,6975the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead956:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6980,6983,6985the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead957:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6986,7002,7004the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead958:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6988,6989the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead959:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6998,7000,7001the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,16Center is computed as a weighted averagebead960:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=6991,6992,6996,6997the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16Center is computed as a weighted averagebead961:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7008,7009,7010,7011,7007the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead962:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7012,7015,7017the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead963:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7018,7034,7036the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead964:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7020,7021the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead965:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7030,7032,7033the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,16Center is computed as a weighted averagebead966:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7023,7024,7028,7029the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16Center is computed as a weighted averagebead967:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7040,7041,7042,7043,7039the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead968:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7044,7047,7049the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead969:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7050,7066,7068the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead970:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7052,7065the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead971:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7062,7064the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14Center is computed as a weighted averagebead972:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7057,7058,7061the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,14Center is computed as a weighted averagebead973:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7053,7055,7056the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,12Center is computed as a weighted averagebead974:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7072,7073,7074,7075,7071the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead975:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7076,7079,7081the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead976:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7082,7096,7098the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead977:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7084,7085the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead978:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7093,7094,7095the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,16Center is computed as a weighted averagebead979:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7087,7089,7090the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,14Center is computed as a weighted averagebead980:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7102,7103,7104,7105,7101the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead981:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7106,7109,7111the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead982:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7112,7129,7131the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead983:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7114,7128the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead984:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7123,7124,7127the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,14Center is computed as a weighted averagebead985:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7119,7120,7121the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,14Center is computed as a weighted averagebead986:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7115,7117,7118the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,12Center is computed as a weighted averagebead987:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7135,7136,7137,7138,7134the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead988:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7139,7142,7144the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead989:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7145,7159,7161the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead990:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7147,7148the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead991:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7156,7157,7158the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,16Center is computed as a weighted averagebead992:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7150,7152,7153the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,14Center is computed as a weighted averagebead993:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7165,7166,7167,7168,7164the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead994:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7169,7172,7174the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead995:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7175,7192,7194the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead996:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7177,7191the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead997:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7186,7187,7190the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,14Center is computed as a weighted averagebead998:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7182,7183,7184the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,14Center is computed as a weighted averagebead999:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7178,7180,7181the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,12Center is computed as a weighted averagebead1000:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7198,7199,7200,7201,7197the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead1001:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7202,7205,7207the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead1002:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7208,7222,7224the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead1003:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7210,7211the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead1004:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7219,7220,7221the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,16Center is computed as a weighted averagebead1005:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7213,7215,7216the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,14Center is computed as a weighted averagebead1006:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7228,7229,7230,7231,7227the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead1007:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7232,7235,7237the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead1008:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7238,7252,7254the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead1009:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7240,7241the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead1010:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7249,7250,7251the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,16Center is computed as a weighted averagebead1011:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7243,7245,7246the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,14Center is computed as a weighted averagebead1012:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7258,7259,7260,7261,7257the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead1013:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7262,7265,7267the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead1014:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7268,7284,7286the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead1015:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7270,7283the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead1016:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7280,7282the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14Center is computed as a weighted averagebead1017:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7275,7276,7279the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,14Center is computed as a weighted averagebead1018:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7271,7273,7274the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,12Center is computed as a weighted averagebead1019:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7290,7291,7292,7293,7289the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead1020:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7294,7297,7299the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead1021:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7300,7316,7318the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead1022:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7302,7315the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead1023:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7312,7314the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14Center is computed as a weighted averagebead1024:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7307,7308,7311the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,14Center is computed as a weighted averagebead1025:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7303,7305,7306the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,12Center is computed as a weighted averagebead1026:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7322,7323,7324,7325,7321the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead1027:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7326,7329,7331the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead1028:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7332,7348,7350the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead1029:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7334,7347the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead1030:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7344,7346the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14Center is computed as a weighted averagebead1031:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7339,7340,7343the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,14Center is computed as a weighted averagebead1032:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7335,7337,7338the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,12Center is computed as a weighted averagebead1033:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7354,7355,7356,7357,7353the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead1034:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7358,7361,7363the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead1035:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7364,7380,7382the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead1036:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7366,7367the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead1037:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7376,7378,7379the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,16Center is computed as a weighted averagebead1038:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7369,7370,7374,7375the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16Center is computed as a weighted averagebead1039:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7386,7387,7388,7389,7385the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead1040:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7390,7393,7395the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead1041:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7396,7410,7412the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead1042:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7398,7399the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead1043:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7407,7408,7409the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,16Center is computed as a weighted averagebead1044:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7401,7403,7404the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,14Center is computed as a weighted averagebead1045:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7419,7422,7424the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead1046:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7425,7442,7444the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead1047:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7427,7441the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead1048:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7436,7437,7440the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,14Center is computed as a weighted averagebead1049:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7432,7433,7434the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,14Center is computed as a weighted averagebead1050:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7428,7430,7431the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,12Center is computed as a weighted averagebead1051:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7448,7449,7450,7451,7447the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead1052:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7452,7455,7457the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead1053:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7458,7474,7476the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead1054:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7460,7473the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead1055:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7470,7472the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14Center is computed as a weighted averagebead1056:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7465,7466,7469the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,14Center is computed as a weighted averagebead1057:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7461,7463,7464the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,12Center is computed as a weighted averagebead1058:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7480,7481,7482,7483,7479the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead1059:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7484,7487,7489the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead1060:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7490,7506,7508the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead1061:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7492,7493the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead1062:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7502,7504,7505the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,16Center is computed as a weighted averagebead1063:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7495,7496,7500,7501the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16Center is computed as a weighted averagebead1064:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7512,7513,7514,7515,7511the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead1065:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7516,7519,7521the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead1066:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7522,7538,7540the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead1067:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7524,7525the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead1068:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7534,7536,7537the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,16Center is computed as a weighted averagebead1069:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7527,7528,7532,7533the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16Center is computed as a weighted averagebead1070:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7544,7545,7546,7547,7543the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead1071:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7548,7551,7553the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead1072:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7554,7570,7572the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead1073:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7556,7557the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead1074:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7566,7568,7569the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,16Center is computed as a weighted averagebead1075:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7559,7560,7564,7565the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16Center is computed as a weighted averagebead1076:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7576,7577,7578,7579,7575the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead1077:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7580,7583,7585the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead1078:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7586,7603,7605the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead1079:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7588,7602the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead1080:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7597,7598,7601the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,14Center is computed as a weighted averagebead1081:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7593,7594,7595the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,14Center is computed as a weighted averagebead1082:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7589,7591,7592the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,12Center is computed as a weighted averagebead1083:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7609,7610,7611,7612,7608the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead1084:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7613,7616,7618the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead1085:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7619,7636,7638the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead1086:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7621,7635the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead1087:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7630,7631,7634the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,14Center is computed as a weighted averagebead1088:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7626,7627,7628the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,14Center is computed as a weighted averagebead1089:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7622,7624,7625the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,12Center is computed as a weighted averagebead1090:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7642,7643,7644,7645,7641the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead1091:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7646,7649,7651the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead1092:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7652,7666,7668the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead1093:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7654,7655the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead1094:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7663,7664,7665the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,16Center is computed as a weighted averagebead1095:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7657,7659,7660the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,14Center is computed as a weighted averagebead1096:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7672,7673,7674,7675,7671the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead1097:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7676,7679,7681the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead1098:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7682,7699,7701the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead1099:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7684,7698the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead1100:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7693,7694,7697the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,14Center is computed as a weighted averagebead1101:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7689,7690,7691the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,14Center is computed as a weighted averagebead1102:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7685,7687,7688the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,12Center is computed as a weighted averagebead1103:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7705,7706,7707,7708,7704the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead1104:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7709,7712,7714the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead1105:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7715,7729,7731the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead1106:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7717,7718the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead1107:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7726,7727,7728the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,16Center is computed as a weighted averagebead1108:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7720,7722,7723the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,14Center is computed as a weighted averagebead1109:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7735,7736,7737,7738,7734the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead1110:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7739,7742,7744the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead1111:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7745,7762,7764the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead1112:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7747,7761the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead1113:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7756,7757,7760the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,14Center is computed as a weighted averagebead1114:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7752,7753,7754the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,16,14Center is computed as a weighted averagebead1115:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7748,7750,7751the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,12Center is computed as a weighted averagebead1116:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7768,7769,7770,7771,7767the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead1117:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7772,7775,7777the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead1118:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7778,7794,7796the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead1119:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7780,7781the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead1120:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7790,7792,7793the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12,16Center is computed as a weighted averagebead1121:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7783,7784,7788,7789the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12,16Center is computed as a weighted averagebead1122:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7800,7801,7802,7803,7799the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead1123:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7804,7807,7809the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead1124:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7810,7826,7828the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead1125:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7812,7825the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead1126:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7822,7824the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14Center is computed as a weighted averagebead1127:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7817,7818,7821the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,14Center is computed as a weighted averagebead1128:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7813,7815,7816the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,12Center is computed as a weighted averagebead1129:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7832,7833,7834,7835,7831the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead1130:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7836,7839,7841the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead1131:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7842,7858,7860the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,12Center is computed as a weighted averagebead1132:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7844,7857the list of atoms which are involved the virtual atom's definitionWEIGHTS=14,12Center is computed as a weighted averagebead1133:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7854,7856the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14Center is computed as a weighted averagebead1134:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7849,7850,7853the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,14Center is computed as a weighted averagebead1135:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7845,7847,7848the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,14,12Center is computed as a weighted averagebead1136:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7864,7865,7866,7867,7863the list of atoms which are involved the virtual atom's definitionWEIGHTS=31,16,16,16,16Center is computed as a weighted averagebead1137:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7868,7871,7873the list of atoms which are involved the virtual atom's definitionWEIGHTS=12,12,16Center is computed as a weighted averagebead1138:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7the list of atoms which are involved the virtual atom's definition