Project ID: plumID:19.057
Source: diubq_k63/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
Click on the labels of the actions for more information on what each action computes
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#SETTINGS NREPLICAS=2 NATOMS=117366MOLINFOThis command is used to provide information on the molecules that are present in your system. More detailsSTRUCTURE=aacgmodel.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=1-2473the atoms that make up a molecule that you wish to align
### BEADS DEFINITIONINCLUDEIncludes 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). bead1:file to be includedCENTERCalculate 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 group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,1,1,12,12,16 bead2:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=7,10,13,14the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,32,12 bead3:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=20,21,22,35,36the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead4:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=24,27,30,31,32,33,34the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,16,14,1,1 bead5:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=37,38,39,54,55the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead6:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=41,43,47,50the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead7:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=56,57,58,74,75the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead8:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=60,63,64,65the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,1 bead9:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=70,71,72,73the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,1,12,1 bead10:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=66,67,68,69the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,1,12,1 bead11:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=76,77,78,90,91the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead12:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=80,82,86the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead13:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=92,93,94,112,113the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead14:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=96,99,102the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead15:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=105,108,109,110,111the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,14,1,1,1 bead16:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=114,115,116,126,127the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead17:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=118,120,124,125the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,1 bead18:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=128,129,130,145,146the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead19:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=132,135,137,141the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead20:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=147,148,149,159,160the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead21:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=151,153,157,158the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,1 bead22:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=161,162,163,166,167the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead23:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=168,169,170,188,189the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead24:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=172,175,178the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead25:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=181,184,185,186,187the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,14,1,1,1 bead26:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=190,191,192,202,203the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead27:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=194,196,200,201the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,1 bead28:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=204,205,206,221,222the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead29:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=208,210,214,217the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead30:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=223,224,225,235,236the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead31:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=227,229,233,234the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,1 bead32:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=237,238,239,254,255the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead33:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=241,244,246,250the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead34:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=256,257,258,269,270the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead35:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=260,263,266,267,268the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,16,16 bead36:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=271,272,273,285,286the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead37:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=275,277,281the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead38:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=287,288,289,300,301the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead39:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=291,294,297,298,299the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,16,16 bead40:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=302,312,314,315the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,12,12,16 bead41:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=303,306,309the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead42:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=316,317,318,325,326the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead43:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=320,323,324the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,16,1 bead44:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=327,328,329,337,338the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead45:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=331,334,335,336the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,16 bead46:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=339,340,341,351,352the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead47:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=343,345,349,350the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,1 bead48:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=353,354,355,370,371the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead49:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=357,359,363,366the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead50:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=372,373,374,385,386the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead51:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=376,379,382,383,384the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,16,16 bead52:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=387,388,389,399,400the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead53:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=391,394,395,396,397,398the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,14,1,1 bead54:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=401,402,403,415,416the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead55:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=405,407,411the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead56:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=417,418,419,437,438the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead57:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=421,424,427the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead58:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=430,433,434,435,436the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,14,1,1,1 bead59:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=439,440,441,443,447,448the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,12,16 bead60:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=449,450,451,469,470the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead61:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=453,456,459the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead62:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=462,465,466,467,468the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,14,1,1,1 bead63:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=471,472,473,488,489the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead64:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=475,477,481,484the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead65:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=490,491,492,505,506the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead66:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=494,497,500,501,502,503,504the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,16,14,1,1 bead67:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=507,508,509,517,518the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead68:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=511,514,515,516the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,16 bead69:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=519,520,521,539,540the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead70:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=523,526,529the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead71:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=532,535,536,537,538the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,14,1,1,1 bead72:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=541,542,543,554,555the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead73:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=545,548,551,552,553the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,16,16 bead74:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=556,557,558,561,562the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead75:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=563,564,565,580,581the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead76:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=567,569,573,576the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead77:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=582,592,594,595the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,12,12,16 bead78:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=583,586,589the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead79:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=596,606,608,609the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,12,12,16 bead80:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=597,600,603the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead81:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=610,611,612,620,621the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead82:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=614,617,618,619the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,16 bead83:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=622,623,624,637,638the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead84:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=626,629,632,633,634,635,636the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,16,14,1,1 bead85:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=639,640,641,654,655the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead86:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=643,646,649,650,651,652,653the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,16,14,1,1 bead87:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=656,657,658,678,679the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead88:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=660,663,666the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead89:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=669,670,671,672,673,674,675,676,677the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,14,1,1,14,1,1 bead90:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=680,681,682,697,698the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead91:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=684,687,689,693the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead92:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=699,700,701,716,717the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead93:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=703,705,709,712the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead94:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=718,719,720,736,737the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead95:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=722,725,726,727the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,1 bead96:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=732,733,734,735the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,1,12,1 bead97:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=728,729,730,731the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,1,12,1 bead98:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=738,739,740,742,746,747the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,12,16 bead99:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=748,749,750,753,754the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead100:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=755,756,757,775,776the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead101:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=759,762,765the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead102:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=768,771,772,773,774the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,14,1,1,1 bead103:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=777,778,779,792,793the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead104:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=781,784,787,788,789,790,791the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,16,14,1,1 bead105:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=794,795,796,811,812the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead106:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=798,801,803,807the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead107:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=813,814,815,826,827the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead108:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=817,820,823,824,825the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,16,16 bead109:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=828,829,830,838,839the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead110:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=832,835,836,837the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,16 bead111:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=840,841,842,845,846the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead112:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=847,848,849,869,870the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead113:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=851,854,857the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead114:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=860,861,862,863,864,865,866,867,868the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,14,1,1,14,1,1 bead115:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=871,872,873,883,884the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead116:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=875,877,881,882the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,1 bead117:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=885,886,887,902,903the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead118:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=889,892,894,898the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead119:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=904,905,906,913,914the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead120:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=908,911,912the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,16,1 bead121:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=915,916,917,925,926the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead122:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=919,922,923,924the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,16 bead123:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=927,928,929,946,947the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead124:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=931,934,935,936the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,1 bead125:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=942,943,944,945the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,1,12,1 bead126:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=937,938,939,940,941the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,1,12,16,1 bead127:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=948,949,950,960,961the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead128:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=952,955,956,957,958,959the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,14,1,1 bead129:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=962,963,964,979,980the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead130:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=966,968,972,975the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead131:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=981,982,983,996,997the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead132:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=985,988,991,992,993,994,995the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,16,14,1,1 bead133:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=998,999,1000,1020,1021the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead134:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1002,1005,1008the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead135:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1011,1012,1013,1014,1015,1016,1017,1018,1019the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,14,1,1,14,1,1 bead136:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1022,1023,1024,1035,1036the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead137:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1026,1029,1032,1033,1034the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,16,16 bead138:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1037,1038,1039,1046,1047the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead139:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1041,1044,1045the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,16,1 bead140:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1048,1049,1050,1060,1061the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead141:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1052,1054,1058,1059the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,1 bead142:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1062,1063,1064,1079,1080the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead143:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1066,1069,1071,1075the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead144:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1081,1082,1083,1096,1097the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead145:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1085,1088the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12 bead146:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1092,1093,1094,1095the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,1 bead147:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1089,1090,1091the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,12,1 bead148:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1098,1099,1100,1115,1116the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead149:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1102,1105,1107,1111the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead150:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1117,1118,1119,1131,1132the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead151:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1121,1123,1127the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead152:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1133,1134,1135,1150,1151the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead153:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1137,1140,1142,1146the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead154:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1152,1153,1154,1174,1175the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead155:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1156,1159,1162the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead156:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1165,1166,1167,1168,1169,1170,1171,1172,1173the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,14,1,1,14,1,1 bead157:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1176,1177,1178,1193,1194the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead158:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1180,1183,1185,1189the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead159:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1195,1196,1197,1217,1218the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead160:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1199,1202,1205the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead161:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1208,1209,1210,1211,1212,1213,1214,1215,1216the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,14,1,1,14,1,1 bead162:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1219,1220,1221,1224,1225the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead163:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1226,1227,1228,1231,1232the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead164:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1233,1234,1235,1236,1237,1250,1251the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,1,1,12,12,16 bead165:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1239,1242,1245,1246the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,32,12 bead166:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1252,1253,1254,1267,1268the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead167:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1256,1259,1262,1263,1264,1265,1266the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,16,14,1,1 bead168:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1269,1270,1271,1286,1287the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead169:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1273,1275,1279,1282the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead170:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1288,1289,1290,1306,1307the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead171:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1292,1295,1296,1297the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,1 bead172:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1302,1303,1304,1305the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,1,12,1 bead173:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1298,1299,1300,1301the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,1,12,1 bead174:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1308,1309,1310,1322,1323the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead175:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1312,1314,1318the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead176:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1324,1325,1326,1344,1345the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead177:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1328,1331,1334the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead178:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1337,1340,1341,1342,1343the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,14,1,1,1 bead179:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1346,1347,1348,1358,1359the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead180:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1350,1352,1356,1357the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,1 bead181:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1360,1361,1362,1377,1378the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead182:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1364,1367,1369,1373the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead183:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1379,1380,1381,1391,1392the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead184:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1383,1385,1389,1390the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,1 bead185:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1393,1394,1395,1398,1399the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead186:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1400,1401,1402,1420,1421the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead187:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1404,1407,1410the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead188:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1413,1416,1417,1418,1419the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,14,1,1,1 bead189:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1422,1423,1424,1434,1435the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead190:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1426,1428,1432,1433the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,1 bead191:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1436,1437,1438,1453,1454the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead192:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1440,1442,1446,1449the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead193:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1455,1456,1457,1467,1468the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead194:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1459,1461,1465,1466the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,1 bead195:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1469,1470,1471,1486,1487the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead196:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1473,1476,1478,1482the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead197:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1488,1489,1490,1501,1502the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead198:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1492,1495,1498,1499,1500the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,16,16 bead199:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1503,1504,1505,1517,1518the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead200:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1507,1509,1513the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead201:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1519,1520,1521,1532,1533the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead202:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1523,1526,1529,1530,1531the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,16,16 bead203:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1534,1544,1546,1547the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,12,12,16 bead204:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1535,1538,1541the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead205:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1548,1549,1550,1557,1558the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead206:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1552,1555,1556the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,16,1 bead207:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1559,1560,1561,1569,1570the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead208:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1563,1566,1567,1568the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,16 bead209:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1571,1572,1573,1583,1584the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead210:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1575,1577,1581,1582the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,1 bead211:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1585,1586,1587,1602,1603the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead212:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1589,1591,1595,1598the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead213:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1604,1605,1606,1617,1618the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead214:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1608,1611,1614,1615,1616the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,16,16 bead215:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1619,1620,1621,1631,1632the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead216:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1623,1626,1627,1628,1629,1630the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,14,1,1 bead217:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1633,1634,1635,1647,1648the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead218:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1637,1639,1643the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead219:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1649,1650,1651,1669,1670the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead220:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1653,1656,1659the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead221:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1662,1665,1666,1667,1668the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,14,1,1,1 bead222:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1671,1672,1673,1675,1679,1680the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,12,16 bead223:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1681,1682,1683,1701,1702the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead224:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1685,1688,1691the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead225:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1694,1697,1698,1699,1700the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,14,1,1,1 bead226:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1703,1704,1705,1720,1721the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead227:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1707,1709,1713,1716the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead228:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1722,1723,1724,1737,1738the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead229:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1726,1729,1732,1733,1734,1735,1736the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,16,14,1,1 bead230:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1739,1740,1741,1749,1750the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead231:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1743,1746,1747,1748the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,16 bead232:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1751,1752,1753,1771,1772the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead233:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1755,1758,1761the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead234:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1764,1767,1768,1769,1770the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,14,1,1,1 bead235:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1773,1774,1775,1786,1787the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead236:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1777,1780,1783,1784,1785the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,16,16 bead237:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1788,1789,1790,1793,1794the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead238:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1795,1796,1797,1812,1813the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead239:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1799,1801,1805,1808the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead240:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1814,1824,1826,1827the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,12,12,16 bead241:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1815,1818,1821the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead242:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1828,1838,1840,1841the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,12,12,16 bead243:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1829,1832,1835the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead244:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1842,1843,1844,1852,1853the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead245:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1846,1849,1850,1851the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,16 bead246:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1854,1855,1856,1869,1870the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead247:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1858,1861,1864,1865,1866,1867,1868the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,16,14,1,1 bead248:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1871,1872,1873,1886,1887the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead249:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1875,1878,1881,1882,1883,1884,1885the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,16,14,1,1 bead250:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1888,1889,1890,1910,1911the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead251:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1892,1895,1898the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead252:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1901,1902,1903,1904,1905,1906,1907,1908,1909the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,14,1,1,14,1,1 bead253:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1912,1913,1914,1929,1930the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead254:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1916,1919,1921,1925the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead255:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1931,1932,1933,1948,1949the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead256:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1935,1937,1941,1944the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead257:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1950,1951,1952,1968,1969the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead258:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1954,1957,1958,1959the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,1 bead259:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1964,1965,1966,1967the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,1,12,1 bead260:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1960,1961,1962,1963the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,1,12,1 bead261:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1970,1971,1972,1974,1978,1979the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,12,16 bead262:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1980,1981,1982,1985,1986the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead263:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1987,1988,1989,2007,2008the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead264:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=1991,1994,1997the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead265:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2000,2003,2004,2005,2006the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,14,1,1,1 bead266:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2009,2010,2011,2024,2025the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead267:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2013,2016,2019,2020,2021,2022,2023the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,16,14,1,1 bead268:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2026,2027,2028,2043,2044the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead269:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2030,2033,2035,2039the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead270:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2045,2046,2047,2058,2059the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead271:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2049,2052,2055,2056,2057the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,16,16 bead272:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2060,2061,2062,2070,2071the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead273:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2064,2067,2068,2069the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,16 bead274:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2072,2073,2074,2077,2078the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead275:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2079,2080,2081,2101,2102the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead276:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2083,2086,2089the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead277:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2092,2093,2094,2095,2096,2097,2098,2099,2100the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,14,1,1,14,1,1 bead278:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2103,2104,2105,2115,2116the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead279:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2107,2109,2113,2114the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,1 bead280:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2117,2118,2119,2134,2135the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead281:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2121,2124,2126,2130the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead282:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2136,2137,2138,2145,2146the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead283:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2140,2143,2144the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,16,1 bead284:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2147,2148,2149,2157,2158the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead285:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2151,2154,2155,2156the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,16 bead286:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2159,2160,2161,2178,2179the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead287:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2163,2166,2167,2168the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,1 bead288:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2174,2175,2176,2177the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,1,12,1 bead289:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2169,2170,2171,2172,2173the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,1,12,16,1 bead290:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2180,2181,2182,2192,2193the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead291:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2184,2187,2188,2189,2190,2191the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,14,1,1 bead292:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2194,2195,2196,2211,2212the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead293:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2198,2200,2204,2207the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead294:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2213,2214,2215,2228,2229the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead295:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2217,2220,2223,2224,2225,2226,2227the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,16,14,1,1 bead296:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2230,2231,2232,2248,2249the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead297:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2234,2237,2240the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead298:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2243,2246,2247the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,14,1 bead299:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2250,2251,2252,2263,2264the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead300:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2254,2257,2260,2261,2262the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,16,16 bead301:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2265,2266,2267,2274,2275the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead302:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2269,2272,2273the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,16,1 bead303:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2276,2277,2278,2288,2289the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead304:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2280,2282,2286,2287the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,1 bead305:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2290,2291,2292,2307,2308the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead306:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2294,2297,2299,2303the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead307:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2309,2310,2311,2324,2325the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead308:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2313,2316the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12 bead309:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2320,2321,2322,2323the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,1 bead310:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2317,2318,2319the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,12,1 bead311:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2326,2327,2328,2343,2344the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead312:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2330,2333,2335,2339the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead313:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2345,2346,2347,2359,2360the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead314:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2349,2351,2355the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead315:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2361,2362,2363,2378,2379the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead316:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2365,2368,2370,2374the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead317:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2380,2381,2382,2402,2403the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead318:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2384,2387,2390the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead319:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2393,2394,2395,2396,2397,2398,2399,2400,2401the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,14,1,1,14,1,1 bead320:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2404,2405,2406,2421,2422the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead321:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2408,2411,2413,2417the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12,12 bead322:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2423,2424,2425,2445,2446the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead323:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2427,2430,2433the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,12 bead324:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2436,2437,2438,2439,2440,2441,2442,2443,2444the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,14,1,1,14,1,1 bead325:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2447,2448,2449,2452,2453the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead326:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2454,2455,2456,2459,2460the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16 bead327:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2461,2462,2463,2471,2472,2473the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=14,1,12,12,16,16 bead328:what weights should be used when calculating the centerCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsNOPBCignore the periodic boundary conditions when calculating distancesATOMS=2465,2468,2469,2470the group of atoms that you are calculating the Gyration Tensor forWEIGHTS=12,12,16,16what weights should be used when calculating the center
martini:GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsATOMS=bead1,bead2,bead3,bead4,bead5,bead6,bead7,bead8,bead9,bead10,bead11,bead12,bead13,bead14,bead15,bead16,bead17,bead18,bead19,bead20,bead21,bead22,bead23,bead24,bead25,bead26,bead27,bead28,bead29,bead30,bead31,bead32,bead33,bead34,bead35,bead36,bead37,bead38,bead39,bead40,bead41,bead42,bead43,bead44,bead45,bead46,bead47,bead48,bead49,bead50,bead51,bead52,bead53,bead54,bead55,bead56,bead57,bead58,bead59,bead60,bead61,bead62,bead63,bead64,bead65,bead66,bead67,bead68,bead69,bead70,bead71,bead72,bead73,bead74,bead75,bead76,bead77,bead78,bead79,bead80,bead81,bead82,bead83,bead84,bead85,bead86,bead87,bead88,bead89,bead90,bead91,bead92,bead93,bead94,bead95,bead96,bead97,bead98,bead99,bead100,bead101,bead102,bead103,bead104,bead105,bead106,bead107,bead108,bead109,bead110,bead111,bead112,bead113,bead114,bead115,bead116,bead117,bead118,bead119,bead120,bead121,bead122,bead123,bead124,bead125,bead126,bead127,bead128,bead129,bead130,bead131,bead132,bead133,bead134,bead135,bead136,bead137,bead138,bead139,bead140,bead141,bead142,bead143,bead144,bead145,bead146,bead147,bead148,bead149,bead150,bead151,bead152,bead153,bead154,bead155,bead156,bead157,bead158,bead159,bead160,bead161,bead162,bead163,bead164,bead165,bead166,bead167,bead168,bead169,bead170,bead171,bead172,bead173,bead174,bead175,bead176,bead177,bead178,bead179,bead180,bead181,bead182,bead183,bead184,bead185,bead186,bead187,bead188,bead189,bead190,bead191,bead192,bead193,bead194,bead195,bead196,bead197,bead198,bead199,bead200,bead201,bead202,bead203,bead204,bead205,bead206,bead207,bead208,bead209,bead210,bead211,bead212,bead213,bead214,bead215,bead216,bead217,bead218,bead219,bead220,bead221,bead222,bead223,bead224,bead225,bead226,bead227,bead228,bead229,bead230,bead231,bead232,bead233,bead234,bead235,bead236,bead237,bead238,bead239,bead240,bead241,bead242,bead243,bead244,bead245,bead246,bead247,bead248,bead249,bead250,bead251,bead252,bead253,bead254,bead255,bead256,bead257,bead258,bead259,bead260,bead261,bead262,bead263,bead264,bead265,bead266,bead267,bead268,bead269,bead270,bead271,bead272,bead273,bead274,bead275,bead276,bead277,bead278,bead279,bead280,bead281,bead282,bead283,bead284,bead285,bead286,bead287,bead288,bead289,bead290,bead291,bead292,bead293,bead294,bead295,bead296,bead297,bead298,bead299,bead300,bead301,bead302,bead303,bead304,bead305,bead306,bead307,bead308,bead309,bead310,bead311,bead312,bead313,bead314,bead315,bead316,bead317,bead318,bead319,bead320,bead321,bead322,bead323,bead324,bead325,bead326,bead327,bead328 # --- End of included input ---the numerical indexes for the set of atoms in the group
### METADYNAMICS # # CV DEFINITIONINCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included fileFILE=plumed-cv.dat # The command: # INCLUDE FILE=plumed-cv.dat # ensures PLUMED loads the contents of the file called plumed-cv.dat # The contents of this file are shown below (click the red comment to hide them). #-------------------------------------------------------------------------------------------------------------------------------------------------- #CONTACTfile to be included
#DEFINE GROUPS hydroph1:GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsNDX_FILE=index.ndxthe name of index file (gromacs syntax)NDX_GROUP=SC-CARBON_HYDROPH_A-G-I-L-V-P-F-M-W_&_Protein_&_r_1-76 hydroph2:the name of the group to be imported (gromacs syntax) - first group found is used by defaultGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsNDX_FILE=index.ndxthe name of index file (gromacs syntax)NDX_GROUP=SC-CARBON_HYDROPH_A-G-I-L-V-P-F-M-W_&_Protein_&_r_77-152 polar1:the name of the group to be imported (gromacs syntax) - first group found is used by defaultGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsNDX_FILE=index.ndxthe name of index file (gromacs syntax)NDX_GROUP=ALL_donor-acceptor_&_Protein_&_r_1-76 polar2:the name of the group to be imported (gromacs syntax) - first group found is used by defaultGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsNDX_FILE=index.ndxthe name of index file (gromacs syntax)NDX_GROUP=ALL_donor-acceptor_&_Protein_&_r_77-152the name of the group to be imported (gromacs syntax) - first group found is used by default
# COORDINATION hyd:COORDINATIONCalculate coordination numbers. More detailsGROUPA=hydroph1First list of atomsGROUPB=hydroph2Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL R_0=0.5 D_MAX=2.6 NN=6 MM=10}This keyword is used if you want to employ an alternative to the continuous switching function defined aboveNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=2.6The cutoff for the neighbor listNL_STRIDE=20The frequency with which we are updating the atoms in the neighbor listNOPBCThe COORDINATION action with label hyd calculates a scalar quantitypol:ignore the periodic boundary conditions when calculating distancesCOORDINATIONCalculate coordination numbers. More detailsGROUPA=polar1First list of atomsGROUPB=polar2Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)SWITCH={RATIONAL R_0=0.5 D_MAX=1.2 NN=6 MM=12}This keyword is used if you want to employ an alternative to the continuous switching function defined aboveNLISTUse a neighbor list to speed up the calculationNL_CUTOFF=1.2The cutoff for the neighbor listNL_STRIDE=20The frequency with which we are updating the atoms in the neighbor listNOPBCignore the periodic boundary conditions when calculating distances
#-------------------------------------------------------------------------------------------------------------------------------------------------- #DIHEDRALS
# DIHEDRAL linker The COORDINATION action with label pol calculates a scalar quantitypsi75ATM:GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsATOMS=1219,1221,1224,1226 phi76ATM:the numerical indexes for the set of atoms in the groupGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsATOMS=1224,1226,1228,1231 psi76ATM:the numerical indexes for the set of atoms in the groupGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsATOMS=1226,1228,1231,2246 lypglpATM:the numerical indexes for the set of atoms in the groupGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsATOMS=1231,2246,2243,2240 lyp-chi4ATM:the numerical indexes for the set of atoms in the groupGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsATOMS=2246,2243,2240,2237 lyp-chi3ATM:the numerical indexes for the set of atoms in the groupGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsATOMS=2243,2240,2237,2234 lyp-chi2ATM:the numerical indexes for the set of atoms in the groupGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsATOMS=2240,2237,2234,2232 lyp-chi1ATM:the numerical indexes for the set of atoms in the groupGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsATOMS=2237,2234,2232,2230the numerical indexes for the set of atoms in the group
# CENTER OF MASS FOR GLOBAL DIH CALCULATIONS al1ATM:GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsNDX_FILE=index.ndxthe name of index file (gromacs syntax)NDX_GROUP=C-alpha_&_r_24-32 al2ATM:the name of the group to be imported (gromacs syntax) - first group found is used by defaultGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsNDX_FILE=index.ndxthe name of index file (gromacs syntax)NDX_GROUP=C-alpha_&_r_100-108 bb1ATM:the name of the group to be imported (gromacs syntax) - first group found is used by defaultGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsNDX_FILE=index.ndxthe name of index file (gromacs syntax)NDX_GROUP=r_42-45_r_68-71_&_C-alpha bb2ATM:the name of the group to be imported (gromacs syntax) - first group found is used by defaultGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsNDX_FILE=index.ndxthe name of index file (gromacs syntax)NDX_GROUP=r_118-121_r_144-147_&_C-alpha ba1ATM:the name of the group to be imported (gromacs syntax) - first group found is used by defaultGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsNDX_FILE=index.ndxthe name of index file (gromacs syntax)NDX_GROUP=r_3-6_r_13-16_&_C-alpha cm1ATM:the name of the group to be imported (gromacs syntax) - first group found is used by defaultGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsNDX_FILE=index.ndxthe name of index file (gromacs syntax)NDX_GROUP=C-alpha_&_r_24-32_r_42-45_r_68-71_&_C-alpha_r_3-6_r_13-16_&_C-alpha cm2ATM:the name of the group to be imported (gromacs syntax) - first group found is used by defaultGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsNDX_FILE=index.ndxthe name of index file (gromacs syntax)NDX_GROUP=C-alpha_&_r_100-108_r_118-121_r_144-147_&_C-alpha_r_78-82_r_89-92_&_C-alpha cmlinATM:the name of the group to be imported (gromacs syntax) - first group found is used by defaultGROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More detailsNDX_FILE=index.ndxthe name of index file (gromacs syntax)NDX_GROUP=r_71-76_r_139_&_C-alphathe name of the group to be imported (gromacs syntax) - first group found is used by default
al1:CENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=al1ATMthe group of atoms that you are calculating the Gyration Tensor forNOPBCal2:ignore the periodic boundary conditions when calculating distancesCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=al2ATMthe group of atoms that you are calculating the Gyration Tensor forNOPBCbb1:ignore the periodic boundary conditions when calculating distancesCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=bb1ATMthe group of atoms that you are calculating the Gyration Tensor forNOPBCbb2:ignore the periodic boundary conditions when calculating distancesCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=bb2ATMthe group of atoms that you are calculating the Gyration Tensor forNOPBCba1:ignore the periodic boundary conditions when calculating distancesCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=ba1ATMthe group of atoms that you are calculating the Gyration Tensor forNOPBCcm1:ignore the periodic boundary conditions when calculating distancesCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=cm1ATMthe group of atoms that you are calculating the Gyration Tensor forNOPBCcm2:ignore the periodic boundary conditions when calculating distancesCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=cm2ATMthe group of atoms that you are calculating the Gyration Tensor forNOPBCcmlin:ignore the periodic boundary conditions when calculating distancesCENTERCalculate the center for a group of atoms, with arbitrary weights. More detailsATOMS=cmlinATMthe group of atoms that you are calculating the Gyration Tensor forNOPBCignore the periodic boundary conditions when calculating distances
angCM:ANGLECalculate an angle. More detailsATOMS=cm1,cmlin,cm2the list of atoms involved in this collective variable (either 3 or 4 atoms)NOPBCThe ANGLE action with label angCM calculates a scalar quantityignore the periodic boundary conditions when calculating distancesMATHEVALAn alias to the ef CUSTOM function. More detailsARG=angCMthe input to this functionVAR=xthe names to give each of the arguments in the functionFUNC=0.5+0.5*cos(xthe function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionLABEL=ab18a label for the action so that its output can be referenced in the input to other actionsALPHABETA...Calculate the alpha beta CV More detailsATOMS1=al1,bb1,bb2,al2the atoms involved for each of the torsions you wish to calculateCOEFFICIENT1=0.6853644995570499the coefficient for each of the torsional anglesATOMS2=bb1,ba1,al1,bb2the atoms involved for each of the torsions you wish to calculateCOEFFICIENT2=0.48086151944511846the coefficient for each of the torsional anglesATOMS3=the atoms involved for each of the torsions you wish to calculate@phi-72the four atoms that are required to calculate the phi dihedral for residue 72. Click here for more information.COEFFICIENT3=0.003292645978257468the coefficient for each of the torsional anglesATOMS4=the atoms involved for each of the torsions you wish to calculate@psi-72the four atoms that are required to calculate the psi dihedral for residue 72. Click here for more information.COEFFICIENT4=0.06978956636126267the coefficient for each of the torsional anglesATOMS5=the atoms involved for each of the torsions you wish to calculate@phi-73the four atoms that are required to calculate the phi dihedral for residue 73. Click here for more information.COEFFICIENT5=-0.1857627096512617the coefficient for each of the torsional anglesATOMS6=the atoms involved for each of the torsions you wish to calculate@psi-73the four atoms that are required to calculate the psi dihedral for residue 73. Click here for more information.COEFFICIENT6=0.01183445725350315the coefficient for each of the torsional anglesATOMS7=the atoms involved for each of the torsions you wish to calculate@phi-74the four atoms that are required to calculate the phi dihedral for residue 74. Click here for more information.COEFFICIENT7=-0.13467277605544367the coefficient for each of the torsional anglesATOMS8=the atoms involved for each of the torsions you wish to calculate@psi-74the four atoms that are required to calculate the psi dihedral for residue 74. Click here for more information.COEFFICIENT8=0.08650033183819082the coefficient for each of the torsional anglesATOMS9=the atoms involved for each of the torsions you wish to calculate@phi-75the four atoms that are required to calculate the phi dihedral for residue 75. Click here for more information.COEFFICIENT9=0.16313118843978844the coefficient for each of the torsional anglesATOMS10=psi75ATMthe atoms involved for each of the torsions you wish to calculateCOEFFICIENT10=-0.025906352743917914the coefficient for each of the torsional anglesATOMS11=phi76ATMthe atoms involved for each of the torsions you wish to calculateCOEFFICIENT11=-0.026251531267691197the coefficient for each of the torsional anglesATOMS12=psi76ATMthe atoms involved for each of the torsions you wish to calculateCOEFFICIENT12=-0.009125395945226543the coefficient for each of the torsional anglesATOMS13=lypglpATMthe atoms involved for each of the torsions you wish to calculateCOEFFICIENT13=-0.016938741251970535the coefficient for each of the torsional anglesATOMS14=lyp-chi4ATMthe atoms involved for each of the torsions you wish to calculateCOEFFICIENT14=0.03413407121020375the coefficient for each of the torsional anglesATOMS15=lyp-chi3ATMthe atoms involved for each of the torsions you wish to calculateCOEFFICIENT15=-0.004460021721679498the coefficient for each of the torsional anglesATOMS16=lyp-chi2ATMthe atoms involved for each of the torsions you wish to calculateCOEFFICIENT16=0.014183921876930208the coefficient for each of the torsional anglesATOMS17=lyp-chi1ATMthe atoms involved for each of the torsions you wish to calculateCOEFFICIENT17=-0.04840847090226132the coefficient for each of the torsional anglesREFERENCE=1.2the reference values for each of the torsional anglesLABEL=alphabeta1 ...a label for the action so that its output can be referenced in the input to other actionsALPHABETA...Calculate the alpha beta CV More detailsATOMS1=al1,bb1,bb2,al2the atoms involved for each of the torsions you wish to calculateCOEFFICIENT1=-0.5162378574779953the coefficient for each of the torsional anglesATOMS2=bb1,ba1,al1,bb2the atoms involved for each of the torsions you wish to calculateCOEFFICIENT2=0.2727109903462744the coefficient for each of the torsional anglesATOMS3=the atoms involved for each of the torsions you wish to calculate@phi-72the four atoms that are required to calculate the phi dihedral for residue 72. Click here for more information.COEFFICIENT3=0.02615298801617476the coefficient for each of the torsional anglesATOMS4=the atoms involved for each of the torsions you wish to calculate@psi-72the four atoms that are required to calculate the psi dihedral for residue 72. Click here for more information.COEFFICIENT4=-0.21749148517084058the coefficient for each of the torsional anglesATOMS5=the atoms involved for each of the torsions you wish to calculate@phi-73the four atoms that are required to calculate the phi dihedral for residue 73. Click here for more information.COEFFICIENT5=0.2045895216019467the coefficient for each of the torsional anglesATOMS6=the atoms involved for each of the torsions you wish to calculate@psi-73the four atoms that are required to calculate the psi dihedral for residue 73. Click here for more information.COEFFICIENT6=-0.0004317179880744841the coefficient for each of the torsional anglesATOMS7=the atoms involved for each of the torsions you wish to calculate@phi-74the four atoms that are required to calculate the phi dihedral for residue 74. Click here for more information.COEFFICIENT7=0.06266501293109115the coefficient for each of the torsional anglesATOMS8=the atoms involved for each of the torsions you wish to calculate@psi-74the four atoms that are required to calculate the psi dihedral for residue 74. Click here for more information.COEFFICIENT8=0.07608293285965884the coefficient for each of the torsional anglesATOMS9=the atoms involved for each of the torsions you wish to calculate@phi-75the four atoms that are required to calculate the phi dihedral for residue 75. Click here for more information.COEFFICIENT9=0.02467532769100892the coefficient for each of the torsional anglesATOMS10=psi75ATMthe atoms involved for each of the torsions you wish to calculateCOEFFICIENT10=-0.0303816314200478the coefficient for each of the torsional anglesATOMS11=phi76ATMthe atoms involved for each of the torsions you wish to calculateCOEFFICIENT11=-0.054467496977825394the coefficient for each of the torsional anglesATOMS12=psi76ATMthe atoms involved for each of the torsions you wish to calculateCOEFFICIENT12=0.021947773506833777the coefficient for each of the torsional anglesATOMS13=lypglpATMthe atoms involved for each of the torsions you wish to calculateCOEFFICIENT13=0.006286384110294116the coefficient for each of the torsional anglesATOMS14=lyp-chi4ATMthe atoms involved for each of the torsions you wish to calculateCOEFFICIENT14=-0.08453887438639353the coefficient for each of the torsional anglesATOMS15=lyp-chi3ATMthe atoms involved for each of the torsions you wish to calculateCOEFFICIENT15=-0.004487859866813722the coefficient for each of the torsional anglesATOMS16=lyp-chi2ATMthe atoms involved for each of the torsions you wish to calculateCOEFFICIENT16=-0.022650169679449442the coefficient for each of the torsional anglesATOMS17=lyp-chi1ATMthe atoms involved for each of the torsions you wish to calculateCOEFFICIENT17=-0.11785923783854135the coefficient for each of the torsional anglesREFERENCE=1.2the reference values for each of the torsional anglesLABEL=alphabeta2 ...a label for the action so that its output can be referenced in the input to other actions
#TICA_CVCOMBINE...Calculate a polynomial combination of a set of other variables. More detailsLABEL=cv1a label for the action so that its output can be referenced in the input to other actionsARG=alphabeta1,ab18the input to this functionCOEFFICIENTS=1,0.4492521823194412the coefficients of the arguments in your functionPERIODIC=NO ...if the output of your function is periodic then you should specify the periodicity of the functionCOMBINE...Calculate a polynomial combination of a set of other variables. More detailsLABEL=cv2a label for the action so that its output can be referenced in the input to other actionsARG=alphabeta2,ab18the input to this functionCOEFFICIENTS=1,0.7300530466078213the coefficients of the arguments in your functionPERIODIC=NO ... # --- End of included input --- # PB-METADif the output of your function is periodic then you should specify the periodicity of the functionPBMETAD... #GRID_RFILES=../GRID.cv1,../GRID.cv2,../GRID.hyd,../GRID.polUsed to performed Parallel Bias metadynamics. More detailsARG=cv1,cv2,hyd,polthe input for this action is the scalar output from one or more other actionsADAPTIVE=DIFFuse a geometric (=GEOM) or diffusion (=DIFF) based hills width schemeSIGMA=2000the widths of the Gaussian hillsSIGMA_MIN=0.01,0.01,0.01,0.05the lower bounds for the sigmas (in CV units) when using adaptive hillsHEIGHT=1.0the height of the Gaussian hills, one for all biasesPACE=200the frequency for hill addition, one for all biasesBIASFACTOR=30use well tempered metadynamics with this bias factor, one for all biasesLABEL=pba label for the action so that its output can be referenced in the input to other actionsGRID_MIN=-0.6,-1.2,0,0the lower bounds for the gridGRID_MAX=2.1,1.5,800,800the upper bounds for the gridWALKERS_MPISwitch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIRGRID_WSTRIDE=5000000frequency for dumping the gridGRID_WFILES=GRID.cv1,GRID.cv2,GRID.hyd,GRID.pol ... PBMETADdump grid for the bias, default names are used if GRID_WSTRIDE is used without GRID_WFILES
### METAINFERENCE The PBMETAD action with label pb calculates the following quantities:
Quantity Description pb.bias the instantaneous value of the bias potential INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included fileFILE=plumed-saxsCG.dat # The command: # INCLUDE FILE=plumed-saxsCG.dat # ensures PLUMED loads the contents of the file called plumed-saxsCG.dat # The contents of this file are shown below (click the red comment to hide them).file to be includedSAXS...Calculates SAXS intensity. More detailsLABEL=saxsdataa label for the action so that its output can be referenced in the input to other actionsATOMS=martiniThe atoms to be included in the calculation, eMARTINICalculate SAXS for a Martini modelNOPBCIgnore the periodic boundary conditions when calculating distancesSCALE_EXPINT=66Scaling value for experimental data normalizationQVALUE1=0.06003280Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,QVALUE2=0.06987340Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,QVALUE3=0.07971350Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,QVALUE4=0.08955310Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,QVALUE5=0.09939230Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,QVALUE6=0.10923100Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,QVALUE7=0.11906900Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,QVALUE8=0.12890600Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,QVALUE9=0.13874200Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,QVALUE10=0.14857800Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,QVALUE11=0.15841300Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,EXPINT1=40.67569Add an experimental value for each q valueEXPINT2=34.47163Add an experimental value for each q valueEXPINT3=29.02704Add an experimental value for each q valueEXPINT4=24.15912Add an experimental value for each q valueEXPINT5=20.02880Add an experimental value for each q valueEXPINT6=16.75746Add an experimental value for each q valueEXPINT7=14.10362Add an experimental value for each q valueEXPINT8=12.07913Add an experimental value for each q valueEXPINT9=10.33885Add an experimental value for each q valueEXPINT10=8.90408Add an experimental value for each q valueEXPINT11=7.66456 # METAINFERENCEAdd an experimental value for each q valueDOSCOREactivate metainferenceARG=pb.biasthe input for this action is the scalar output from one or more other actionsREWEIGHTsimple REWEIGHT using the ARG as energyNOISETYPE=MGAUSSfunctional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)SCALEDATASet to TRUE if you want to sample a scaling factor common to all values and replicasSCALE_PRIOR=FLATeither FLAT or GAUSSIANSCALE0=1.00initial value of the scaling factorSCALE_MIN=0.5minimum value of the scaling factorSCALE_MAX=1.5maximum value of the scaling factorDSCALE=0.005maximum MC move of the scaling factorSIGMA0=1initial value of the uncertainty parameterSIGMA_MAX=2.5maximum value of the uncertainty parameterSIGMA_MIN=0.0001 # DSIGMA=0.02minimum value of the uncertainty parameterMC_CHUNKSIZE=1MC chunksizeMC_STEPS=11number of MC stepsOPTSIGMAMEAN=SEMSet to NONE/SEM to manually set sigma mean, or to estimate it on the flyAVERAGING=200Stride for calculation of averaged weights and sigma_meanWRITE_STRIDE=10000 ... SAXS # --- End of included input --- The SAXS action with label saxsdata calculates the following quantities:write the status to a file every N steps, this can be used for restart/continuationsaxsbias:
Quantity Description saxsdata.score the Metainference score saxsdata.sigma uncertainty parameter saxsdata.sigmaMean uncertainty in the mean estimate saxsdata.neff effective number of replicas saxsdata.acceptSigma MC acceptance for sigma values saxsdata.acceptScale MC acceptance for scale value saxsdata.weight weights of the weighted average saxsdata.biasDer derivatives with respect to the bias saxsdata.scale scale parameter saxsdata.q The # SAXS of q BIASVALUETakes the value of one variable and use it as a bias More detailsARG=(saxsdata\.scorethe input for this action is the scalar output from one or more other actionsSTRIDE=10the frequency with which the forces due to the bias should be calculated
### MONITOR # SAXS-AA The BIASVALUE action with label saxsbias calculates the following quantities:
Quantity Description saxsbias.bias the instantaneous value of the bias potential saxsbias._bias one or multiple instances of this quantity can be referenced elsewhere in the input file INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included fileFILE=plumed-saxsAA.dat # The command: # INCLUDE FILE=plumed-saxsAA.dat # ensures PLUMED loads the contents of the file called plumed-saxsAA.dat # The contents of this file are shown below (click the red comment to hide them).file to be includedSAXS...Calculates SAXS intensity. More detailsLABEL=saxsallatoma label for the action so that its output can be referenced in the input to other actionsATOMS=1-2473The atoms to be included in the calculation, eATOMISTICCalculate SAXS for an atomistic modelNOPBCIgnore the periodic boundary conditions when calculating distancesSCALE_EXPINT=66Scaling value for experimental data normalizationQVALUE1=0.06003280Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,QVALUE2=0.06987340Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,QVALUE3=0.07971350Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,QVALUE4=0.08955310Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,QVALUE5=0.09939230Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,QVALUE6=0.10923100Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,QVALUE7=0.11906900Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,QVALUE8=0.12890600Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,QVALUE9=0.13874200Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,QVALUE10=0.14857800Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,QVALUE11=0.15841300Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,EXPINT1=40.67569Add an experimental value for each q valueEXPINT2=34.47163Add an experimental value for each q valueEXPINT3=29.02704Add an experimental value for each q valueEXPINT4=24.15912Add an experimental value for each q valueEXPINT5=20.02880Add an experimental value for each q valueEXPINT6=16.75746Add an experimental value for each q valueEXPINT7=14.10362Add an experimental value for each q valueEXPINT8=12.07913Add an experimental value for each q valueEXPINT9=10.33885Add an experimental value for each q valueEXPINT10=8.90408Add an experimental value for each q valueEXPINT11=7.66456 ... SAXS # --- End of included input --- # ENSEMBLE AND STATISTICS The SAXS action with label saxsallatom calculates the following quantities:Add an experimental value for each q valueens:
Quantity Description saxsallatom.score the Metainference score saxsallatom.sigma uncertainty parameter saxsallatom.sigmaMean uncertainty in the mean estimate saxsallatom.neff effective number of replicas saxsallatom.acceptSigma MC acceptance for sigma values saxsallatom.q The # SAXS of q ENSEMBLECalculates the replica averaging of a collective variable over multiple replicas. More detailsARG=(saxsdata\.q-.*),(saxsallatom\.q-.*),pb.biasthe input for this action is the scalar output from one or more other actionsREWEIGHTThe ENSEMBLE action with label ens calculates a scalar quantitystatsaxs:simple REWEIGHT using the latest ARG as energySTATSCalculates statistical properties of a set of collective variables with respect to a set of reference values. More detailsARG=(ens\.saxsdata\.qthe input for this action is the scalar output from one or more other actionsPARARG=(saxsdata\.exp The STATS action with label statsaxs calculates the following quantities:the input for this action is the scalar output from one or more other actions without derivativesstatsaa:
Quantity Description statsaxs.sqdevsum the sum of the squared deviations between arguments and parameters statsaxs.corr the correlation between arguments and parameters statsaxs.slope the slope of a linear fit between arguments and parameters statsaxs.intercept the intercept of a linear fit between arguments and parameters STATSCalculates statistical properties of a set of collective variables with respect to a set of reference values. More detailsARG=(ens\.saxsallatom\.qthe input for this action is the scalar output from one or more other actionsPARARG=(saxsallatom\.expthe input for this action is the scalar output from one or more other actions without derivatives
### PRINT The STATS action with label statsaa calculates the following quantities:
Quantity Description statsaa.sqdevsum the sum of the squared deviations between arguments and parameters statsaa.corr the correlation between arguments and parameters statsaa.slope the slope of a linear fit between arguments and parameters statsaa.intercept the intercept of a linear fit between arguments and parameters Print quantities to a file. More detailsARG=(saxsdata\.score),(saxsdata\.biasDer),(saxsdata\.weight),(saxsdata\.scale),(saxsdata\.acceptScale),(saxsdata\.acceptSigma),(saxsdata\.sigmathe input for this action is the scalar output from one or more other actionsSTRIDE=500the frequency with which the quantities of interest should be outputFILE=BAYES.SAXSthe name of the file on which to output these quantitiesPrint quantities to a file. More detailsARG=statsaxs.*,(ens\.saxsdata\.qthe input for this action is the scalar output from one or more other actionsSTRIDE=1000the frequency with which the quantities of interest should be outputFILE=ST.SAXSthe name of the file on which to output these quantitiesPrint quantities to a file. More detailsARG=(saxsdata\.qthe input for this action is the scalar output from one or more other actionsSTRIDE=1000the frequency with which the quantities of interest should be outputFILE=QVALthe name of the file on which to output these quantitiesPrint quantities to a file. More detailsARG=statsaa.*,(ens\.saxsallatom\.qthe input for this action is the scalar output from one or more other actionsSTRIDE=1000the frequency with which the quantities of interest should be outputFILE=ST.SAXSAAthe name of the file on which to output these quantitiesPrint quantities to a file. More detailsARG=(saxsallatom\.qthe input for this action is the scalar output from one or more other actionsSTRIDE=1000the frequency with which the quantities of interest should be outputFILE=QVALAAthe name of the file on which to output these quantitiesPrint quantities to a file. More detailsARG=cv1,cv2,hyd,pol,pb.biasthe input for this action is the scalar output from one or more other actionsSTRIDE=500the frequency with which the quantities of interest should be outputFILE=CVSthe name of the file on which to output these quantitiesENDPLUMEDTerminate plumed input. More details