PLUMED-NEST

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

#SETTINGS NREPLICAS=2 NATOMS=117366
MOLINFOThis command is used to provide information on the molecules that are present in your system. More details STRUCTUREa file in pdb format containing a reference structure=aacgmodel.pdb
The MOLINFO action with label  calculates somethingWHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More details ENTITY0the atoms that make up a molecule that you wish to align=1-2473

### BEADS DEFINITION
INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included file FILEfile to be included=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).
The INCLUDE action with label plumed-beads.dat calculates somethingbead1: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1,2,3,4,5,18,19 WEIGHTSwhat weights should be used when calculating the center=14,1,1,1,12,12,16
The CENTER action with label bead1 calculates the following quantities:
 Quantity   
 Description  
bead1.value
the position of the center of massbead2: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=7,10,13,14 WEIGHTSwhat weights should be used when calculating the center=12,12,32,12
The CENTER action with label bead2 calculates the following quantities:
 Quantity   
 Description  
bead2.value
the position of the center of massbead3: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=20,21,22,35,36 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead3 calculates the following quantities:
 Quantity   
 Description  
bead3.value
the position of the center of massbead4: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=24,27,30,31,32,33,34 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,14,1,1
The CENTER action with label bead4 calculates the following quantities:
 Quantity   
 Description  
bead4.value
the position of the center of massbead5: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=37,38,39,54,55 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead5 calculates the following quantities:
 Quantity   
 Description  
bead5.value
the position of the center of massbead6: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=41,43,47,50 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead6 calculates the following quantities:
 Quantity   
 Description  
bead6.value
the position of the center of massbead7: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=56,57,58,74,75 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead7 calculates the following quantities:
 Quantity   
 Description  
bead7.value
the position of the center of massbead8: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=60,63,64,65 WEIGHTSwhat weights should be used when calculating the center=12,12,12,1
The CENTER action with label bead8 calculates the following quantities:
 Quantity   
 Description  
bead8.value
the position of the center of massbead9: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=70,71,72,73 WEIGHTSwhat weights should be used when calculating the center=12,1,12,1
The CENTER action with label bead9 calculates the following quantities:
 Quantity   
 Description  
bead9.value
the position of the center of massbead10: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=66,67,68,69 WEIGHTSwhat weights should be used when calculating the center=12,1,12,1
The CENTER action with label bead10 calculates the following quantities:
 Quantity   
 Description  
bead10.value
the position of the center of massbead11: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=76,77,78,90,91 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead11 calculates the following quantities:
 Quantity   
 Description  
bead11.value
the position of the center of massbead12: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=80,82,86 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead12 calculates the following quantities:
 Quantity   
 Description  
bead12.value
the position of the center of massbead13: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=92,93,94,112,113 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead13 calculates the following quantities:
 Quantity   
 Description  
bead13.value
the position of the center of massbead14: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=96,99,102 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead14 calculates the following quantities:
 Quantity   
 Description  
bead14.value
the position of the center of massbead15: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=105,108,109,110,111 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1
The CENTER action with label bead15 calculates the following quantities:
 Quantity   
 Description  
bead15.value
the position of the center of massbead16: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=114,115,116,126,127 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead16 calculates the following quantities:
 Quantity   
 Description  
bead16.value
the position of the center of massbead17: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=118,120,124,125 WEIGHTSwhat weights should be used when calculating the center=12,12,16,1
The CENTER action with label bead17 calculates the following quantities:
 Quantity   
 Description  
bead17.value
the position of the center of massbead18: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=128,129,130,145,146 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead18 calculates the following quantities:
 Quantity   
 Description  
bead18.value
the position of the center of massbead19: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=132,135,137,141 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead19 calculates the following quantities:
 Quantity   
 Description  
bead19.value
the position of the center of massbead20: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=147,148,149,159,160 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead20 calculates the following quantities:
 Quantity   
 Description  
bead20.value
the position of the center of massbead21: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=151,153,157,158 WEIGHTSwhat weights should be used when calculating the center=12,12,16,1
The CENTER action with label bead21 calculates the following quantities:
 Quantity   
 Description  
bead21.value
the position of the center of massbead22: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=161,162,163,166,167 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead22 calculates the following quantities:
 Quantity   
 Description  
bead22.value
the position of the center of massbead23: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=168,169,170,188,189 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead23 calculates the following quantities:
 Quantity   
 Description  
bead23.value
the position of the center of massbead24: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=172,175,178 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead24 calculates the following quantities:
 Quantity   
 Description  
bead24.value
the position of the center of massbead25: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=181,184,185,186,187 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1
The CENTER action with label bead25 calculates the following quantities:
 Quantity   
 Description  
bead25.value
the position of the center of massbead26: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=190,191,192,202,203 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead26 calculates the following quantities:
 Quantity   
 Description  
bead26.value
the position of the center of massbead27: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=194,196,200,201 WEIGHTSwhat weights should be used when calculating the center=12,12,16,1
The CENTER action with label bead27 calculates the following quantities:
 Quantity   
 Description  
bead27.value
the position of the center of massbead28: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=204,205,206,221,222 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead28 calculates the following quantities:
 Quantity   
 Description  
bead28.value
the position of the center of massbead29: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=208,210,214,217 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead29 calculates the following quantities:
 Quantity   
 Description  
bead29.value
the position of the center of massbead30: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=223,224,225,235,236 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead30 calculates the following quantities:
 Quantity   
 Description  
bead30.value
the position of the center of massbead31: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=227,229,233,234 WEIGHTSwhat weights should be used when calculating the center=12,12,16,1
The CENTER action with label bead31 calculates the following quantities:
 Quantity   
 Description  
bead31.value
the position of the center of massbead32: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=237,238,239,254,255 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead32 calculates the following quantities:
 Quantity   
 Description  
bead32.value
the position of the center of massbead33: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=241,244,246,250 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead33 calculates the following quantities:
 Quantity   
 Description  
bead33.value
the position of the center of massbead34: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=256,257,258,269,270 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead34 calculates the following quantities:
 Quantity   
 Description  
bead34.value
the position of the center of massbead35: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=260,263,266,267,268 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16
The CENTER action with label bead35 calculates the following quantities:
 Quantity   
 Description  
bead35.value
the position of the center of massbead36: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=271,272,273,285,286 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead36 calculates the following quantities:
 Quantity   
 Description  
bead36.value
the position of the center of massbead37: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=275,277,281 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead37 calculates the following quantities:
 Quantity   
 Description  
bead37.value
the position of the center of massbead38: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=287,288,289,300,301 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead38 calculates the following quantities:
 Quantity   
 Description  
bead38.value
the position of the center of massbead39: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=291,294,297,298,299 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16
The CENTER action with label bead39 calculates the following quantities:
 Quantity   
 Description  
bead39.value
the position of the center of massbead40: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=302,312,314,315 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16
The CENTER action with label bead40 calculates the following quantities:
 Quantity   
 Description  
bead40.value
the position of the center of massbead41: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=303,306,309 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead41 calculates the following quantities:
 Quantity   
 Description  
bead41.value
the position of the center of massbead42: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=316,317,318,325,326 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead42 calculates the following quantities:
 Quantity   
 Description  
bead42.value
the position of the center of massbead43: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=320,323,324 WEIGHTSwhat weights should be used when calculating the center=12,16,1
The CENTER action with label bead43 calculates the following quantities:
 Quantity   
 Description  
bead43.value
the position of the center of massbead44: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=327,328,329,337,338 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead44 calculates the following quantities:
 Quantity   
 Description  
bead44.value
the position of the center of massbead45: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=331,334,335,336 WEIGHTSwhat weights should be used when calculating the center=12,12,16,16
The CENTER action with label bead45 calculates the following quantities:
 Quantity   
 Description  
bead45.value
the position of the center of massbead46: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=339,340,341,351,352 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead46 calculates the following quantities:
 Quantity   
 Description  
bead46.value
the position of the center of massbead47: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=343,345,349,350 WEIGHTSwhat weights should be used when calculating the center=12,12,16,1
The CENTER action with label bead47 calculates the following quantities:
 Quantity   
 Description  
bead47.value
the position of the center of massbead48: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=353,354,355,370,371 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead48 calculates the following quantities:
 Quantity   
 Description  
bead48.value
the position of the center of massbead49: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=357,359,363,366 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead49 calculates the following quantities:
 Quantity   
 Description  
bead49.value
the position of the center of massbead50: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=372,373,374,385,386 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead50 calculates the following quantities:
 Quantity   
 Description  
bead50.value
the position of the center of massbead51: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=376,379,382,383,384 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16
The CENTER action with label bead51 calculates the following quantities:
 Quantity   
 Description  
bead51.value
the position of the center of massbead52: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=387,388,389,399,400 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead52 calculates the following quantities:
 Quantity   
 Description  
bead52.value
the position of the center of massbead53: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=391,394,395,396,397,398 WEIGHTSwhat weights should be used when calculating the center=12,12,16,14,1,1
The CENTER action with label bead53 calculates the following quantities:
 Quantity   
 Description  
bead53.value
the position of the center of massbead54: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=401,402,403,415,416 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead54 calculates the following quantities:
 Quantity   
 Description  
bead54.value
the position of the center of massbead55: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=405,407,411 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead55 calculates the following quantities:
 Quantity   
 Description  
bead55.value
the position of the center of massbead56: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=417,418,419,437,438 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead56 calculates the following quantities:
 Quantity   
 Description  
bead56.value
the position of the center of massbead57: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=421,424,427 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead57 calculates the following quantities:
 Quantity   
 Description  
bead57.value
the position of the center of massbead58: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=430,433,434,435,436 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1
The CENTER action with label bead58 calculates the following quantities:
 Quantity   
 Description  
bead58.value
the position of the center of massbead59: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=439,440,441,443,447,448 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,12,16
The CENTER action with label bead59 calculates the following quantities:
 Quantity   
 Description  
bead59.value
the position of the center of massbead60: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=449,450,451,469,470 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead60 calculates the following quantities:
 Quantity   
 Description  
bead60.value
the position of the center of massbead61: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=453,456,459 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead61 calculates the following quantities:
 Quantity   
 Description  
bead61.value
the position of the center of massbead62: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=462,465,466,467,468 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1
The CENTER action with label bead62 calculates the following quantities:
 Quantity   
 Description  
bead62.value
the position of the center of massbead63: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=471,472,473,488,489 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead63 calculates the following quantities:
 Quantity   
 Description  
bead63.value
the position of the center of massbead64: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=475,477,481,484 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead64 calculates the following quantities:
 Quantity   
 Description  
bead64.value
the position of the center of massbead65: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=490,491,492,505,506 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead65 calculates the following quantities:
 Quantity   
 Description  
bead65.value
the position of the center of massbead66: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=494,497,500,501,502,503,504 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,14,1,1
The CENTER action with label bead66 calculates the following quantities:
 Quantity   
 Description  
bead66.value
the position of the center of massbead67: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=507,508,509,517,518 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead67 calculates the following quantities:
 Quantity   
 Description  
bead67.value
the position of the center of massbead68: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=511,514,515,516 WEIGHTSwhat weights should be used when calculating the center=12,12,16,16
The CENTER action with label bead68 calculates the following quantities:
 Quantity   
 Description  
bead68.value
the position of the center of massbead69: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=519,520,521,539,540 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead69 calculates the following quantities:
 Quantity   
 Description  
bead69.value
the position of the center of massbead70: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=523,526,529 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead70 calculates the following quantities:
 Quantity   
 Description  
bead70.value
the position of the center of massbead71: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=532,535,536,537,538 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1
The CENTER action with label bead71 calculates the following quantities:
 Quantity   
 Description  
bead71.value
the position of the center of massbead72: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=541,542,543,554,555 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead72 calculates the following quantities:
 Quantity   
 Description  
bead72.value
the position of the center of massbead73: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=545,548,551,552,553 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16
The CENTER action with label bead73 calculates the following quantities:
 Quantity   
 Description  
bead73.value
the position of the center of massbead74: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=556,557,558,561,562 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead74 calculates the following quantities:
 Quantity   
 Description  
bead74.value
the position of the center of massbead75: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=563,564,565,580,581 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead75 calculates the following quantities:
 Quantity   
 Description  
bead75.value
the position of the center of massbead76: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=567,569,573,576 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead76 calculates the following quantities:
 Quantity   
 Description  
bead76.value
the position of the center of massbead77: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=582,592,594,595 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16
The CENTER action with label bead77 calculates the following quantities:
 Quantity   
 Description  
bead77.value
the position of the center of massbead78: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=583,586,589 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead78 calculates the following quantities:
 Quantity   
 Description  
bead78.value
the position of the center of massbead79: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=596,606,608,609 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16
The CENTER action with label bead79 calculates the following quantities:
 Quantity   
 Description  
bead79.value
the position of the center of massbead80: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=597,600,603 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead80 calculates the following quantities:
 Quantity   
 Description  
bead80.value
the position of the center of massbead81: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=610,611,612,620,621 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead81 calculates the following quantities:
 Quantity   
 Description  
bead81.value
the position of the center of massbead82: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=614,617,618,619 WEIGHTSwhat weights should be used when calculating the center=12,12,16,16
The CENTER action with label bead82 calculates the following quantities:
 Quantity   
 Description  
bead82.value
the position of the center of massbead83: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=622,623,624,637,638 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead83 calculates the following quantities:
 Quantity   
 Description  
bead83.value
the position of the center of massbead84: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=626,629,632,633,634,635,636 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,14,1,1
The CENTER action with label bead84 calculates the following quantities:
 Quantity   
 Description  
bead84.value
the position of the center of massbead85: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=639,640,641,654,655 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead85 calculates the following quantities:
 Quantity   
 Description  
bead85.value
the position of the center of massbead86: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=643,646,649,650,651,652,653 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,14,1,1
The CENTER action with label bead86 calculates the following quantities:
 Quantity   
 Description  
bead86.value
the position of the center of massbead87: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=656,657,658,678,679 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead87 calculates the following quantities:
 Quantity   
 Description  
bead87.value
the position of the center of massbead88: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=660,663,666 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead88 calculates the following quantities:
 Quantity   
 Description  
bead88.value
the position of the center of massbead89: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=669,670,671,672,673,674,675,676,677 WEIGHTSwhat weights should be used when calculating the center=14,1,12,14,1,1,14,1,1
The CENTER action with label bead89 calculates the following quantities:
 Quantity   
 Description  
bead89.value
the position of the center of massbead90: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=680,681,682,697,698 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead90 calculates the following quantities:
 Quantity   
 Description  
bead90.value
the position of the center of massbead91: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=684,687,689,693 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead91 calculates the following quantities:
 Quantity   
 Description  
bead91.value
the position of the center of massbead92: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=699,700,701,716,717 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead92 calculates the following quantities:
 Quantity   
 Description  
bead92.value
the position of the center of massbead93: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=703,705,709,712 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead93 calculates the following quantities:
 Quantity   
 Description  
bead93.value
the position of the center of massbead94: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=718,719,720,736,737 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead94 calculates the following quantities:
 Quantity   
 Description  
bead94.value
the position of the center of massbead95: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=722,725,726,727 WEIGHTSwhat weights should be used when calculating the center=12,12,12,1
The CENTER action with label bead95 calculates the following quantities:
 Quantity   
 Description  
bead95.value
the position of the center of massbead96: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=732,733,734,735 WEIGHTSwhat weights should be used when calculating the center=12,1,12,1
The CENTER action with label bead96 calculates the following quantities:
 Quantity   
 Description  
bead96.value
the position of the center of massbead97: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=728,729,730,731 WEIGHTSwhat weights should be used when calculating the center=12,1,12,1
The CENTER action with label bead97 calculates the following quantities:
 Quantity   
 Description  
bead97.value
the position of the center of massbead98: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=738,739,740,742,746,747 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,12,16
The CENTER action with label bead98 calculates the following quantities:
 Quantity   
 Description  
bead98.value
the position of the center of massbead99: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=748,749,750,753,754 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead99 calculates the following quantities:
 Quantity   
 Description  
bead99.value
the position of the center of massbead100: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=755,756,757,775,776 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead100 calculates the following quantities:
 Quantity   
 Description  
bead100.value
the position of the center of massbead101: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=759,762,765 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead101 calculates the following quantities:
 Quantity   
 Description  
bead101.value
the position of the center of massbead102: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=768,771,772,773,774 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1
The CENTER action with label bead102 calculates the following quantities:
 Quantity   
 Description  
bead102.value
the position of the center of massbead103: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=777,778,779,792,793 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead103 calculates the following quantities:
 Quantity   
 Description  
bead103.value
the position of the center of massbead104: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=781,784,787,788,789,790,791 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,14,1,1
The CENTER action with label bead104 calculates the following quantities:
 Quantity   
 Description  
bead104.value
the position of the center of massbead105: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=794,795,796,811,812 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead105 calculates the following quantities:
 Quantity   
 Description  
bead105.value
the position of the center of massbead106: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=798,801,803,807 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead106 calculates the following quantities:
 Quantity   
 Description  
bead106.value
the position of the center of massbead107: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=813,814,815,826,827 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead107 calculates the following quantities:
 Quantity   
 Description  
bead107.value
the position of the center of massbead108: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=817,820,823,824,825 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16
The CENTER action with label bead108 calculates the following quantities:
 Quantity   
 Description  
bead108.value
the position of the center of massbead109: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=828,829,830,838,839 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead109 calculates the following quantities:
 Quantity   
 Description  
bead109.value
the position of the center of massbead110: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=832,835,836,837 WEIGHTSwhat weights should be used when calculating the center=12,12,16,16
The CENTER action with label bead110 calculates the following quantities:
 Quantity   
 Description  
bead110.value
the position of the center of massbead111: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=840,841,842,845,846 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead111 calculates the following quantities:
 Quantity   
 Description  
bead111.value
the position of the center of massbead112: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=847,848,849,869,870 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead112 calculates the following quantities:
 Quantity   
 Description  
bead112.value
the position of the center of massbead113: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=851,854,857 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead113 calculates the following quantities:
 Quantity   
 Description  
bead113.value
the position of the center of massbead114: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=860,861,862,863,864,865,866,867,868 WEIGHTSwhat weights should be used when calculating the center=14,1,12,14,1,1,14,1,1
The CENTER action with label bead114 calculates the following quantities:
 Quantity   
 Description  
bead114.value
the position of the center of massbead115: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=871,872,873,883,884 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead115 calculates the following quantities:
 Quantity   
 Description  
bead115.value
the position of the center of massbead116: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=875,877,881,882 WEIGHTSwhat weights should be used when calculating the center=12,12,16,1
The CENTER action with label bead116 calculates the following quantities:
 Quantity   
 Description  
bead116.value
the position of the center of massbead117: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=885,886,887,902,903 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead117 calculates the following quantities:
 Quantity   
 Description  
bead117.value
the position of the center of massbead118: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=889,892,894,898 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead118 calculates the following quantities:
 Quantity   
 Description  
bead118.value
the position of the center of massbead119: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=904,905,906,913,914 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead119 calculates the following quantities:
 Quantity   
 Description  
bead119.value
the position of the center of massbead120: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=908,911,912 WEIGHTSwhat weights should be used when calculating the center=12,16,1
The CENTER action with label bead120 calculates the following quantities:
 Quantity   
 Description  
bead120.value
the position of the center of massbead121: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=915,916,917,925,926 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead121 calculates the following quantities:
 Quantity   
 Description  
bead121.value
the position of the center of massbead122: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=919,922,923,924 WEIGHTSwhat weights should be used when calculating the center=12,12,16,16
The CENTER action with label bead122 calculates the following quantities:
 Quantity   
 Description  
bead122.value
the position of the center of massbead123: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=927,928,929,946,947 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead123 calculates the following quantities:
 Quantity   
 Description  
bead123.value
the position of the center of massbead124: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=931,934,935,936 WEIGHTSwhat weights should be used when calculating the center=12,12,12,1
The CENTER action with label bead124 calculates the following quantities:
 Quantity   
 Description  
bead124.value
the position of the center of massbead125: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=942,943,944,945 WEIGHTSwhat weights should be used when calculating the center=12,1,12,1
The CENTER action with label bead125 calculates the following quantities:
 Quantity   
 Description  
bead125.value
the position of the center of massbead126: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=937,938,939,940,941 WEIGHTSwhat weights should be used when calculating the center=12,1,12,16,1
The CENTER action with label bead126 calculates the following quantities:
 Quantity   
 Description  
bead126.value
the position of the center of massbead127: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=948,949,950,960,961 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead127 calculates the following quantities:
 Quantity   
 Description  
bead127.value
the position of the center of massbead128: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=952,955,956,957,958,959 WEIGHTSwhat weights should be used when calculating the center=12,12,16,14,1,1
The CENTER action with label bead128 calculates the following quantities:
 Quantity   
 Description  
bead128.value
the position of the center of massbead129: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=962,963,964,979,980 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead129 calculates the following quantities:
 Quantity   
 Description  
bead129.value
the position of the center of massbead130: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=966,968,972,975 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead130 calculates the following quantities:
 Quantity   
 Description  
bead130.value
the position of the center of massbead131: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=981,982,983,996,997 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead131 calculates the following quantities:
 Quantity   
 Description  
bead131.value
the position of the center of massbead132: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=985,988,991,992,993,994,995 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,14,1,1
The CENTER action with label bead132 calculates the following quantities:
 Quantity   
 Description  
bead132.value
the position of the center of massbead133: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=998,999,1000,1020,1021 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead133 calculates the following quantities:
 Quantity   
 Description  
bead133.value
the position of the center of massbead134: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1002,1005,1008 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead134 calculates the following quantities:
 Quantity   
 Description  
bead134.value
the position of the center of massbead135: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1011,1012,1013,1014,1015,1016,1017,1018,1019 WEIGHTSwhat weights should be used when calculating the center=14,1,12,14,1,1,14,1,1
The CENTER action with label bead135 calculates the following quantities:
 Quantity   
 Description  
bead135.value
the position of the center of massbead136: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1022,1023,1024,1035,1036 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead136 calculates the following quantities:
 Quantity   
 Description  
bead136.value
the position of the center of massbead137: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1026,1029,1032,1033,1034 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16
The CENTER action with label bead137 calculates the following quantities:
 Quantity   
 Description  
bead137.value
the position of the center of massbead138: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1037,1038,1039,1046,1047 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead138 calculates the following quantities:
 Quantity   
 Description  
bead138.value
the position of the center of massbead139: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1041,1044,1045 WEIGHTSwhat weights should be used when calculating the center=12,16,1
The CENTER action with label bead139 calculates the following quantities:
 Quantity   
 Description  
bead139.value
the position of the center of massbead140: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1048,1049,1050,1060,1061 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead140 calculates the following quantities:
 Quantity   
 Description  
bead140.value
the position of the center of massbead141: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1052,1054,1058,1059 WEIGHTSwhat weights should be used when calculating the center=12,12,16,1
The CENTER action with label bead141 calculates the following quantities:
 Quantity   
 Description  
bead141.value
the position of the center of massbead142: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1062,1063,1064,1079,1080 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead142 calculates the following quantities:
 Quantity   
 Description  
bead142.value
the position of the center of massbead143: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1066,1069,1071,1075 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead143 calculates the following quantities:
 Quantity   
 Description  
bead143.value
the position of the center of massbead144: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1081,1082,1083,1096,1097 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead144 calculates the following quantities:
 Quantity   
 Description  
bead144.value
the position of the center of massbead145: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1085,1088 WEIGHTSwhat weights should be used when calculating the center=12,12
The CENTER action with label bead145 calculates the following quantities:
 Quantity   
 Description  
bead145.value
the position of the center of massbead146: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1092,1093,1094,1095 WEIGHTSwhat weights should be used when calculating the center=14,1,12,1
The CENTER action with label bead146 calculates the following quantities:
 Quantity   
 Description  
bead146.value
the position of the center of massbead147: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1089,1090,1091 WEIGHTSwhat weights should be used when calculating the center=14,12,1
The CENTER action with label bead147 calculates the following quantities:
 Quantity   
 Description  
bead147.value
the position of the center of massbead148: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1098,1099,1100,1115,1116 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead148 calculates the following quantities:
 Quantity   
 Description  
bead148.value
the position of the center of massbead149: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1102,1105,1107,1111 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead149 calculates the following quantities:
 Quantity   
 Description  
bead149.value
the position of the center of massbead150: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1117,1118,1119,1131,1132 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead150 calculates the following quantities:
 Quantity   
 Description  
bead150.value
the position of the center of massbead151: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1121,1123,1127 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead151 calculates the following quantities:
 Quantity   
 Description  
bead151.value
the position of the center of massbead152: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1133,1134,1135,1150,1151 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead152 calculates the following quantities:
 Quantity   
 Description  
bead152.value
the position of the center of massbead153: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1137,1140,1142,1146 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead153 calculates the following quantities:
 Quantity   
 Description  
bead153.value
the position of the center of massbead154: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1152,1153,1154,1174,1175 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead154 calculates the following quantities:
 Quantity   
 Description  
bead154.value
the position of the center of massbead155: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1156,1159,1162 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead155 calculates the following quantities:
 Quantity   
 Description  
bead155.value
the position of the center of massbead156: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1165,1166,1167,1168,1169,1170,1171,1172,1173 WEIGHTSwhat weights should be used when calculating the center=14,1,12,14,1,1,14,1,1
The CENTER action with label bead156 calculates the following quantities:
 Quantity   
 Description  
bead156.value
the position of the center of massbead157: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1176,1177,1178,1193,1194 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead157 calculates the following quantities:
 Quantity   
 Description  
bead157.value
the position of the center of massbead158: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1180,1183,1185,1189 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead158 calculates the following quantities:
 Quantity   
 Description  
bead158.value
the position of the center of massbead159: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1195,1196,1197,1217,1218 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead159 calculates the following quantities:
 Quantity   
 Description  
bead159.value
the position of the center of massbead160: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1199,1202,1205 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead160 calculates the following quantities:
 Quantity   
 Description  
bead160.value
the position of the center of massbead161: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1208,1209,1210,1211,1212,1213,1214,1215,1216 WEIGHTSwhat weights should be used when calculating the center=14,1,12,14,1,1,14,1,1
The CENTER action with label bead161 calculates the following quantities:
 Quantity   
 Description  
bead161.value
the position of the center of massbead162: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1219,1220,1221,1224,1225 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead162 calculates the following quantities:
 Quantity   
 Description  
bead162.value
the position of the center of massbead163: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1226,1227,1228,1231,1232 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead163 calculates the following quantities:
 Quantity   
 Description  
bead163.value
the position of the center of massbead164: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1233,1234,1235,1236,1237,1250,1251 WEIGHTSwhat weights should be used when calculating the center=14,1,1,1,12,12,16
The CENTER action with label bead164 calculates the following quantities:
 Quantity   
 Description  
bead164.value
the position of the center of massbead165: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1239,1242,1245,1246 WEIGHTSwhat weights should be used when calculating the center=12,12,32,12
The CENTER action with label bead165 calculates the following quantities:
 Quantity   
 Description  
bead165.value
the position of the center of massbead166: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1252,1253,1254,1267,1268 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead166 calculates the following quantities:
 Quantity   
 Description  
bead166.value
the position of the center of massbead167: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1256,1259,1262,1263,1264,1265,1266 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,14,1,1
The CENTER action with label bead167 calculates the following quantities:
 Quantity   
 Description  
bead167.value
the position of the center of massbead168: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1269,1270,1271,1286,1287 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead168 calculates the following quantities:
 Quantity   
 Description  
bead168.value
the position of the center of massbead169: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1273,1275,1279,1282 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead169 calculates the following quantities:
 Quantity   
 Description  
bead169.value
the position of the center of massbead170: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1288,1289,1290,1306,1307 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead170 calculates the following quantities:
 Quantity   
 Description  
bead170.value
the position of the center of massbead171: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1292,1295,1296,1297 WEIGHTSwhat weights should be used when calculating the center=12,12,12,1
The CENTER action with label bead171 calculates the following quantities:
 Quantity   
 Description  
bead171.value
the position of the center of massbead172: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1302,1303,1304,1305 WEIGHTSwhat weights should be used when calculating the center=12,1,12,1
The CENTER action with label bead172 calculates the following quantities:
 Quantity   
 Description  
bead172.value
the position of the center of massbead173: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1298,1299,1300,1301 WEIGHTSwhat weights should be used when calculating the center=12,1,12,1
The CENTER action with label bead173 calculates the following quantities:
 Quantity   
 Description  
bead173.value
the position of the center of massbead174: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1308,1309,1310,1322,1323 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead174 calculates the following quantities:
 Quantity   
 Description  
bead174.value
the position of the center of massbead175: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1312,1314,1318 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead175 calculates the following quantities:
 Quantity   
 Description  
bead175.value
the position of the center of massbead176: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1324,1325,1326,1344,1345 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead176 calculates the following quantities:
 Quantity   
 Description  
bead176.value
the position of the center of massbead177: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1328,1331,1334 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead177 calculates the following quantities:
 Quantity   
 Description  
bead177.value
the position of the center of massbead178: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1337,1340,1341,1342,1343 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1
The CENTER action with label bead178 calculates the following quantities:
 Quantity   
 Description  
bead178.value
the position of the center of massbead179: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1346,1347,1348,1358,1359 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead179 calculates the following quantities:
 Quantity   
 Description  
bead179.value
the position of the center of massbead180: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1350,1352,1356,1357 WEIGHTSwhat weights should be used when calculating the center=12,12,16,1
The CENTER action with label bead180 calculates the following quantities:
 Quantity   
 Description  
bead180.value
the position of the center of massbead181: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1360,1361,1362,1377,1378 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead181 calculates the following quantities:
 Quantity   
 Description  
bead181.value
the position of the center of massbead182: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1364,1367,1369,1373 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead182 calculates the following quantities:
 Quantity   
 Description  
bead182.value
the position of the center of massbead183: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1379,1380,1381,1391,1392 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead183 calculates the following quantities:
 Quantity   
 Description  
bead183.value
the position of the center of massbead184: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1383,1385,1389,1390 WEIGHTSwhat weights should be used when calculating the center=12,12,16,1
The CENTER action with label bead184 calculates the following quantities:
 Quantity   
 Description  
bead184.value
the position of the center of massbead185: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1393,1394,1395,1398,1399 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead185 calculates the following quantities:
 Quantity   
 Description  
bead185.value
the position of the center of massbead186: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1400,1401,1402,1420,1421 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead186 calculates the following quantities:
 Quantity   
 Description  
bead186.value
the position of the center of massbead187: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1404,1407,1410 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead187 calculates the following quantities:
 Quantity   
 Description  
bead187.value
the position of the center of massbead188: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1413,1416,1417,1418,1419 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1
The CENTER action with label bead188 calculates the following quantities:
 Quantity   
 Description  
bead188.value
the position of the center of massbead189: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1422,1423,1424,1434,1435 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead189 calculates the following quantities:
 Quantity   
 Description  
bead189.value
the position of the center of massbead190: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1426,1428,1432,1433 WEIGHTSwhat weights should be used when calculating the center=12,12,16,1
The CENTER action with label bead190 calculates the following quantities:
 Quantity   
 Description  
bead190.value
the position of the center of massbead191: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1436,1437,1438,1453,1454 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead191 calculates the following quantities:
 Quantity   
 Description  
bead191.value
the position of the center of massbead192: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1440,1442,1446,1449 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead192 calculates the following quantities:
 Quantity   
 Description  
bead192.value
the position of the center of massbead193: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1455,1456,1457,1467,1468 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead193 calculates the following quantities:
 Quantity   
 Description  
bead193.value
the position of the center of massbead194: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1459,1461,1465,1466 WEIGHTSwhat weights should be used when calculating the center=12,12,16,1
The CENTER action with label bead194 calculates the following quantities:
 Quantity   
 Description  
bead194.value
the position of the center of massbead195: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1469,1470,1471,1486,1487 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead195 calculates the following quantities:
 Quantity   
 Description  
bead195.value
the position of the center of massbead196: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1473,1476,1478,1482 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead196 calculates the following quantities:
 Quantity   
 Description  
bead196.value
the position of the center of massbead197: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1488,1489,1490,1501,1502 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead197 calculates the following quantities:
 Quantity   
 Description  
bead197.value
the position of the center of massbead198: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1492,1495,1498,1499,1500 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16
The CENTER action with label bead198 calculates the following quantities:
 Quantity   
 Description  
bead198.value
the position of the center of massbead199: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1503,1504,1505,1517,1518 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead199 calculates the following quantities:
 Quantity   
 Description  
bead199.value
the position of the center of massbead200: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1507,1509,1513 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead200 calculates the following quantities:
 Quantity   
 Description  
bead200.value
the position of the center of massbead201: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1519,1520,1521,1532,1533 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead201 calculates the following quantities:
 Quantity   
 Description  
bead201.value
the position of the center of massbead202: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1523,1526,1529,1530,1531 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16
The CENTER action with label bead202 calculates the following quantities:
 Quantity   
 Description  
bead202.value
the position of the center of massbead203: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1534,1544,1546,1547 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16
The CENTER action with label bead203 calculates the following quantities:
 Quantity   
 Description  
bead203.value
the position of the center of massbead204: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1535,1538,1541 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead204 calculates the following quantities:
 Quantity   
 Description  
bead204.value
the position of the center of massbead205: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1548,1549,1550,1557,1558 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead205 calculates the following quantities:
 Quantity   
 Description  
bead205.value
the position of the center of massbead206: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1552,1555,1556 WEIGHTSwhat weights should be used when calculating the center=12,16,1
The CENTER action with label bead206 calculates the following quantities:
 Quantity   
 Description  
bead206.value
the position of the center of massbead207: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1559,1560,1561,1569,1570 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead207 calculates the following quantities:
 Quantity   
 Description  
bead207.value
the position of the center of massbead208: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1563,1566,1567,1568 WEIGHTSwhat weights should be used when calculating the center=12,12,16,16
The CENTER action with label bead208 calculates the following quantities:
 Quantity   
 Description  
bead208.value
the position of the center of massbead209: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1571,1572,1573,1583,1584 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead209 calculates the following quantities:
 Quantity   
 Description  
bead209.value
the position of the center of massbead210: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1575,1577,1581,1582 WEIGHTSwhat weights should be used when calculating the center=12,12,16,1
The CENTER action with label bead210 calculates the following quantities:
 Quantity   
 Description  
bead210.value
the position of the center of massbead211: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1585,1586,1587,1602,1603 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead211 calculates the following quantities:
 Quantity   
 Description  
bead211.value
the position of the center of massbead212: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1589,1591,1595,1598 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead212 calculates the following quantities:
 Quantity   
 Description  
bead212.value
the position of the center of massbead213: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1604,1605,1606,1617,1618 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead213 calculates the following quantities:
 Quantity   
 Description  
bead213.value
the position of the center of massbead214: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1608,1611,1614,1615,1616 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16
The CENTER action with label bead214 calculates the following quantities:
 Quantity   
 Description  
bead214.value
the position of the center of massbead215: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1619,1620,1621,1631,1632 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead215 calculates the following quantities:
 Quantity   
 Description  
bead215.value
the position of the center of massbead216: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1623,1626,1627,1628,1629,1630 WEIGHTSwhat weights should be used when calculating the center=12,12,16,14,1,1
The CENTER action with label bead216 calculates the following quantities:
 Quantity   
 Description  
bead216.value
the position of the center of massbead217: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1633,1634,1635,1647,1648 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead217 calculates the following quantities:
 Quantity   
 Description  
bead217.value
the position of the center of massbead218: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1637,1639,1643 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead218 calculates the following quantities:
 Quantity   
 Description  
bead218.value
the position of the center of massbead219: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1649,1650,1651,1669,1670 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead219 calculates the following quantities:
 Quantity   
 Description  
bead219.value
the position of the center of massbead220: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1653,1656,1659 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead220 calculates the following quantities:
 Quantity   
 Description  
bead220.value
the position of the center of massbead221: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1662,1665,1666,1667,1668 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1
The CENTER action with label bead221 calculates the following quantities:
 Quantity   
 Description  
bead221.value
the position of the center of massbead222: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1671,1672,1673,1675,1679,1680 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,12,16
The CENTER action with label bead222 calculates the following quantities:
 Quantity   
 Description  
bead222.value
the position of the center of massbead223: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1681,1682,1683,1701,1702 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead223 calculates the following quantities:
 Quantity   
 Description  
bead223.value
the position of the center of massbead224: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1685,1688,1691 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead224 calculates the following quantities:
 Quantity   
 Description  
bead224.value
the position of the center of massbead225: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1694,1697,1698,1699,1700 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1
The CENTER action with label bead225 calculates the following quantities:
 Quantity   
 Description  
bead225.value
the position of the center of massbead226: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1703,1704,1705,1720,1721 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead226 calculates the following quantities:
 Quantity   
 Description  
bead226.value
the position of the center of massbead227: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1707,1709,1713,1716 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead227 calculates the following quantities:
 Quantity   
 Description  
bead227.value
the position of the center of massbead228: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1722,1723,1724,1737,1738 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead228 calculates the following quantities:
 Quantity   
 Description  
bead228.value
the position of the center of massbead229: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1726,1729,1732,1733,1734,1735,1736 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,14,1,1
The CENTER action with label bead229 calculates the following quantities:
 Quantity   
 Description  
bead229.value
the position of the center of massbead230: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1739,1740,1741,1749,1750 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead230 calculates the following quantities:
 Quantity   
 Description  
bead230.value
the position of the center of massbead231: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1743,1746,1747,1748 WEIGHTSwhat weights should be used when calculating the center=12,12,16,16
The CENTER action with label bead231 calculates the following quantities:
 Quantity   
 Description  
bead231.value
the position of the center of massbead232: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1751,1752,1753,1771,1772 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead232 calculates the following quantities:
 Quantity   
 Description  
bead232.value
the position of the center of massbead233: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1755,1758,1761 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead233 calculates the following quantities:
 Quantity   
 Description  
bead233.value
the position of the center of massbead234: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1764,1767,1768,1769,1770 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1
The CENTER action with label bead234 calculates the following quantities:
 Quantity   
 Description  
bead234.value
the position of the center of massbead235: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1773,1774,1775,1786,1787 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead235 calculates the following quantities:
 Quantity   
 Description  
bead235.value
the position of the center of massbead236: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1777,1780,1783,1784,1785 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16
The CENTER action with label bead236 calculates the following quantities:
 Quantity   
 Description  
bead236.value
the position of the center of massbead237: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1788,1789,1790,1793,1794 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead237 calculates the following quantities:
 Quantity   
 Description  
bead237.value
the position of the center of massbead238: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1795,1796,1797,1812,1813 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead238 calculates the following quantities:
 Quantity   
 Description  
bead238.value
the position of the center of massbead239: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1799,1801,1805,1808 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead239 calculates the following quantities:
 Quantity   
 Description  
bead239.value
the position of the center of massbead240: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1814,1824,1826,1827 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16
The CENTER action with label bead240 calculates the following quantities:
 Quantity   
 Description  
bead240.value
the position of the center of massbead241: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1815,1818,1821 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead241 calculates the following quantities:
 Quantity   
 Description  
bead241.value
the position of the center of massbead242: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1828,1838,1840,1841 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16
The CENTER action with label bead242 calculates the following quantities:
 Quantity   
 Description  
bead242.value
the position of the center of massbead243: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1829,1832,1835 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead243 calculates the following quantities:
 Quantity   
 Description  
bead243.value
the position of the center of massbead244: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1842,1843,1844,1852,1853 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead244 calculates the following quantities:
 Quantity   
 Description  
bead244.value
the position of the center of massbead245: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1846,1849,1850,1851 WEIGHTSwhat weights should be used when calculating the center=12,12,16,16
The CENTER action with label bead245 calculates the following quantities:
 Quantity   
 Description  
bead245.value
the position of the center of massbead246: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1854,1855,1856,1869,1870 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead246 calculates the following quantities:
 Quantity   
 Description  
bead246.value
the position of the center of massbead247: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1858,1861,1864,1865,1866,1867,1868 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,14,1,1
The CENTER action with label bead247 calculates the following quantities:
 Quantity   
 Description  
bead247.value
the position of the center of massbead248: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1871,1872,1873,1886,1887 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead248 calculates the following quantities:
 Quantity   
 Description  
bead248.value
the position of the center of massbead249: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1875,1878,1881,1882,1883,1884,1885 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,14,1,1
The CENTER action with label bead249 calculates the following quantities:
 Quantity   
 Description  
bead249.value
the position of the center of massbead250: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1888,1889,1890,1910,1911 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead250 calculates the following quantities:
 Quantity   
 Description  
bead250.value
the position of the center of massbead251: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1892,1895,1898 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead251 calculates the following quantities:
 Quantity   
 Description  
bead251.value
the position of the center of massbead252: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1901,1902,1903,1904,1905,1906,1907,1908,1909 WEIGHTSwhat weights should be used when calculating the center=14,1,12,14,1,1,14,1,1
The CENTER action with label bead252 calculates the following quantities:
 Quantity   
 Description  
bead252.value
the position of the center of massbead253: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1912,1913,1914,1929,1930 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead253 calculates the following quantities:
 Quantity   
 Description  
bead253.value
the position of the center of massbead254: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1916,1919,1921,1925 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead254 calculates the following quantities:
 Quantity   
 Description  
bead254.value
the position of the center of massbead255: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1931,1932,1933,1948,1949 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead255 calculates the following quantities:
 Quantity   
 Description  
bead255.value
the position of the center of massbead256: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1935,1937,1941,1944 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead256 calculates the following quantities:
 Quantity   
 Description  
bead256.value
the position of the center of massbead257: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1950,1951,1952,1968,1969 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead257 calculates the following quantities:
 Quantity   
 Description  
bead257.value
the position of the center of massbead258: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1954,1957,1958,1959 WEIGHTSwhat weights should be used when calculating the center=12,12,12,1
The CENTER action with label bead258 calculates the following quantities:
 Quantity   
 Description  
bead258.value
the position of the center of massbead259: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1964,1965,1966,1967 WEIGHTSwhat weights should be used when calculating the center=12,1,12,1
The CENTER action with label bead259 calculates the following quantities:
 Quantity   
 Description  
bead259.value
the position of the center of massbead260: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1960,1961,1962,1963 WEIGHTSwhat weights should be used when calculating the center=12,1,12,1
The CENTER action with label bead260 calculates the following quantities:
 Quantity   
 Description  
bead260.value
the position of the center of massbead261: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1970,1971,1972,1974,1978,1979 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,12,16
The CENTER action with label bead261 calculates the following quantities:
 Quantity   
 Description  
bead261.value
the position of the center of massbead262: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1980,1981,1982,1985,1986 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead262 calculates the following quantities:
 Quantity   
 Description  
bead262.value
the position of the center of massbead263: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1987,1988,1989,2007,2008 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead263 calculates the following quantities:
 Quantity   
 Description  
bead263.value
the position of the center of massbead264: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1991,1994,1997 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead264 calculates the following quantities:
 Quantity   
 Description  
bead264.value
the position of the center of massbead265: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2000,2003,2004,2005,2006 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1
The CENTER action with label bead265 calculates the following quantities:
 Quantity   
 Description  
bead265.value
the position of the center of massbead266: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2009,2010,2011,2024,2025 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead266 calculates the following quantities:
 Quantity   
 Description  
bead266.value
the position of the center of massbead267: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2013,2016,2019,2020,2021,2022,2023 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,14,1,1
The CENTER action with label bead267 calculates the following quantities:
 Quantity   
 Description  
bead267.value
the position of the center of massbead268: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2026,2027,2028,2043,2044 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead268 calculates the following quantities:
 Quantity   
 Description  
bead268.value
the position of the center of massbead269: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2030,2033,2035,2039 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead269 calculates the following quantities:
 Quantity   
 Description  
bead269.value
the position of the center of massbead270: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2045,2046,2047,2058,2059 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead270 calculates the following quantities:
 Quantity   
 Description  
bead270.value
the position of the center of massbead271: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2049,2052,2055,2056,2057 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16
The CENTER action with label bead271 calculates the following quantities:
 Quantity   
 Description  
bead271.value
the position of the center of massbead272: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2060,2061,2062,2070,2071 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead272 calculates the following quantities:
 Quantity   
 Description  
bead272.value
the position of the center of massbead273: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2064,2067,2068,2069 WEIGHTSwhat weights should be used when calculating the center=12,12,16,16
The CENTER action with label bead273 calculates the following quantities:
 Quantity   
 Description  
bead273.value
the position of the center of massbead274: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2072,2073,2074,2077,2078 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead274 calculates the following quantities:
 Quantity   
 Description  
bead274.value
the position of the center of massbead275: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2079,2080,2081,2101,2102 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead275 calculates the following quantities:
 Quantity   
 Description  
bead275.value
the position of the center of massbead276: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2083,2086,2089 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead276 calculates the following quantities:
 Quantity   
 Description  
bead276.value
the position of the center of massbead277: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2092,2093,2094,2095,2096,2097,2098,2099,2100 WEIGHTSwhat weights should be used when calculating the center=14,1,12,14,1,1,14,1,1
The CENTER action with label bead277 calculates the following quantities:
 Quantity   
 Description  
bead277.value
the position of the center of massbead278: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2103,2104,2105,2115,2116 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead278 calculates the following quantities:
 Quantity   
 Description  
bead278.value
the position of the center of massbead279: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2107,2109,2113,2114 WEIGHTSwhat weights should be used when calculating the center=12,12,16,1
The CENTER action with label bead279 calculates the following quantities:
 Quantity   
 Description  
bead279.value
the position of the center of massbead280: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2117,2118,2119,2134,2135 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead280 calculates the following quantities:
 Quantity   
 Description  
bead280.value
the position of the center of massbead281: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2121,2124,2126,2130 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead281 calculates the following quantities:
 Quantity   
 Description  
bead281.value
the position of the center of massbead282: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2136,2137,2138,2145,2146 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead282 calculates the following quantities:
 Quantity   
 Description  
bead282.value
the position of the center of massbead283: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2140,2143,2144 WEIGHTSwhat weights should be used when calculating the center=12,16,1
The CENTER action with label bead283 calculates the following quantities:
 Quantity   
 Description  
bead283.value
the position of the center of massbead284: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2147,2148,2149,2157,2158 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead284 calculates the following quantities:
 Quantity   
 Description  
bead284.value
the position of the center of massbead285: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2151,2154,2155,2156 WEIGHTSwhat weights should be used when calculating the center=12,12,16,16
The CENTER action with label bead285 calculates the following quantities:
 Quantity   
 Description  
bead285.value
the position of the center of massbead286: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2159,2160,2161,2178,2179 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead286 calculates the following quantities:
 Quantity   
 Description  
bead286.value
the position of the center of massbead287: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2163,2166,2167,2168 WEIGHTSwhat weights should be used when calculating the center=12,12,12,1
The CENTER action with label bead287 calculates the following quantities:
 Quantity   
 Description  
bead287.value
the position of the center of massbead288: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2174,2175,2176,2177 WEIGHTSwhat weights should be used when calculating the center=12,1,12,1
The CENTER action with label bead288 calculates the following quantities:
 Quantity   
 Description  
bead288.value
the position of the center of massbead289: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2169,2170,2171,2172,2173 WEIGHTSwhat weights should be used when calculating the center=12,1,12,16,1
The CENTER action with label bead289 calculates the following quantities:
 Quantity   
 Description  
bead289.value
the position of the center of massbead290: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2180,2181,2182,2192,2193 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead290 calculates the following quantities:
 Quantity   
 Description  
bead290.value
the position of the center of massbead291: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2184,2187,2188,2189,2190,2191 WEIGHTSwhat weights should be used when calculating the center=12,12,16,14,1,1
The CENTER action with label bead291 calculates the following quantities:
 Quantity   
 Description  
bead291.value
the position of the center of massbead292: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2194,2195,2196,2211,2212 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead292 calculates the following quantities:
 Quantity   
 Description  
bead292.value
the position of the center of massbead293: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2198,2200,2204,2207 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead293 calculates the following quantities:
 Quantity   
 Description  
bead293.value
the position of the center of massbead294: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2213,2214,2215,2228,2229 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead294 calculates the following quantities:
 Quantity   
 Description  
bead294.value
the position of the center of massbead295: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2217,2220,2223,2224,2225,2226,2227 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,14,1,1
The CENTER action with label bead295 calculates the following quantities:
 Quantity   
 Description  
bead295.value
the position of the center of massbead296: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2230,2231,2232,2248,2249 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead296 calculates the following quantities:
 Quantity   
 Description  
bead296.value
the position of the center of massbead297: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2234,2237,2240 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead297 calculates the following quantities:
 Quantity   
 Description  
bead297.value
the position of the center of massbead298: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2243,2246,2247 WEIGHTSwhat weights should be used when calculating the center=12,14,1
The CENTER action with label bead298 calculates the following quantities:
 Quantity   
 Description  
bead298.value
the position of the center of massbead299: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2250,2251,2252,2263,2264 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead299 calculates the following quantities:
 Quantity   
 Description  
bead299.value
the position of the center of massbead300: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2254,2257,2260,2261,2262 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16
The CENTER action with label bead300 calculates the following quantities:
 Quantity   
 Description  
bead300.value
the position of the center of massbead301: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2265,2266,2267,2274,2275 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead301 calculates the following quantities:
 Quantity   
 Description  
bead301.value
the position of the center of massbead302: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2269,2272,2273 WEIGHTSwhat weights should be used when calculating the center=12,16,1
The CENTER action with label bead302 calculates the following quantities:
 Quantity   
 Description  
bead302.value
the position of the center of massbead303: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2276,2277,2278,2288,2289 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead303 calculates the following quantities:
 Quantity   
 Description  
bead303.value
the position of the center of massbead304: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2280,2282,2286,2287 WEIGHTSwhat weights should be used when calculating the center=12,12,16,1
The CENTER action with label bead304 calculates the following quantities:
 Quantity   
 Description  
bead304.value
the position of the center of massbead305: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2290,2291,2292,2307,2308 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead305 calculates the following quantities:
 Quantity   
 Description  
bead305.value
the position of the center of massbead306: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2294,2297,2299,2303 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead306 calculates the following quantities:
 Quantity   
 Description  
bead306.value
the position of the center of massbead307: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2309,2310,2311,2324,2325 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead307 calculates the following quantities:
 Quantity   
 Description  
bead307.value
the position of the center of massbead308: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2313,2316 WEIGHTSwhat weights should be used when calculating the center=12,12
The CENTER action with label bead308 calculates the following quantities:
 Quantity   
 Description  
bead308.value
the position of the center of massbead309: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2320,2321,2322,2323 WEIGHTSwhat weights should be used when calculating the center=14,1,12,1
The CENTER action with label bead309 calculates the following quantities:
 Quantity   
 Description  
bead309.value
the position of the center of massbead310: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2317,2318,2319 WEIGHTSwhat weights should be used when calculating the center=14,12,1
The CENTER action with label bead310 calculates the following quantities:
 Quantity   
 Description  
bead310.value
the position of the center of massbead311: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2326,2327,2328,2343,2344 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead311 calculates the following quantities:
 Quantity   
 Description  
bead311.value
the position of the center of massbead312: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2330,2333,2335,2339 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead312 calculates the following quantities:
 Quantity   
 Description  
bead312.value
the position of the center of massbead313: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2345,2346,2347,2359,2360 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead313 calculates the following quantities:
 Quantity   
 Description  
bead313.value
the position of the center of massbead314: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2349,2351,2355 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead314 calculates the following quantities:
 Quantity   
 Description  
bead314.value
the position of the center of massbead315: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2361,2362,2363,2378,2379 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead315 calculates the following quantities:
 Quantity   
 Description  
bead315.value
the position of the center of massbead316: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2365,2368,2370,2374 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead316 calculates the following quantities:
 Quantity   
 Description  
bead316.value
the position of the center of massbead317: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2380,2381,2382,2402,2403 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead317 calculates the following quantities:
 Quantity   
 Description  
bead317.value
the position of the center of massbead318: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2384,2387,2390 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead318 calculates the following quantities:
 Quantity   
 Description  
bead318.value
the position of the center of massbead319: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2393,2394,2395,2396,2397,2398,2399,2400,2401 WEIGHTSwhat weights should be used when calculating the center=14,1,12,14,1,1,14,1,1
The CENTER action with label bead319 calculates the following quantities:
 Quantity   
 Description  
bead319.value
the position of the center of massbead320: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2404,2405,2406,2421,2422 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead320 calculates the following quantities:
 Quantity   
 Description  
bead320.value
the position of the center of massbead321: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2408,2411,2413,2417 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12
The CENTER action with label bead321 calculates the following quantities:
 Quantity   
 Description  
bead321.value
the position of the center of massbead322: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2423,2424,2425,2445,2446 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead322 calculates the following quantities:
 Quantity   
 Description  
bead322.value
the position of the center of massbead323: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2427,2430,2433 WEIGHTSwhat weights should be used when calculating the center=12,12,12
The CENTER action with label bead323 calculates the following quantities:
 Quantity   
 Description  
bead323.value
the position of the center of massbead324: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2436,2437,2438,2439,2440,2441,2442,2443,2444 WEIGHTSwhat weights should be used when calculating the center=14,1,12,14,1,1,14,1,1
The CENTER action with label bead324 calculates the following quantities:
 Quantity   
 Description  
bead324.value
the position of the center of massbead325: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2447,2448,2449,2452,2453 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead325 calculates the following quantities:
 Quantity   
 Description  
bead325.value
the position of the center of massbead326: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2454,2455,2456,2459,2460 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16
The CENTER action with label bead326 calculates the following quantities:
 Quantity   
 Description  
bead326.value
the position of the center of massbead327: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2461,2462,2463,2471,2472,2473 WEIGHTSwhat weights should be used when calculating the center=14,1,12,12,16,16
The CENTER action with label bead327 calculates the following quantities:
 Quantity   
 Description  
bead327.value
the position of the center of massbead328: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details NOPBC ignore the periodic boundary conditions when calculating distances ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2465,2468,2469,2470 WEIGHTSwhat weights should be used when calculating the center=12,12,16,16

The CENTER action with label bead328 calculates the following quantities:
 Quantity   
 Description  
bead328.value
the position of the center of massmartini: 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 details ATOMSthe numerical indexes for the set of atoms in the group=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 --- 

### METADYNAMICS
#
# CV DEFINITION
The GROUP action with label martini calculates somethingINCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included file FILEfile to be included=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).
#--------------------------------------------------------------------------------------------------------------------------------------------------
#CONTACT

#DEFINE GROUPS
The INCLUDE action with label plumed-cv.dat calculates somethinghydroph1: 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 details NDX_FILEthe name of index file (gromacs syntax)=index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=SC-CARBON_HYDROPH_A-G-I-L-V-P-F-M-W_&_Protein_&_r_1-76	
The GROUP action with label hydroph1 calculates somethinghydroph2: 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 details NDX_FILEthe name of index file (gromacs syntax)=index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=SC-CARBON_HYDROPH_A-G-I-L-V-P-F-M-W_&_Protein_&_r_77-152
The GROUP action with label hydroph2 calculates somethingpolar1: 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 details NDX_FILEthe name of index file (gromacs syntax)=index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=ALL_donor-acceptor_&_Protein_&_r_1-76
The GROUP action with label polar1 calculates somethingpolar2: 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 details NDX_FILEthe name of index file (gromacs syntax)=index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=ALL_donor-acceptor_&_Protein_&_r_77-152

# COORDINATION
The GROUP action with label polar2 calculates somethinghyd: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=hydroph1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=hydroph2 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 D_MAX=2.6 NN=6 MM=10} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=2.6 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NOPBC ignore the periodic boundary conditions when calculating distances	
The COORDINATION action with label hyd calculates the following quantities:
 Quantity   
 Description  
hyd.value
the value of the coordinationpol: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=polar1 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=polar2 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 D_MAX=1.2 NN=6 MM=12} NLIST Use a neighbor list to speed up the calculation NL_CUTOFFThe cutoff for the neighbor list=1.2 NL_STRIDEThe frequency with which we are updating the atoms in the neighbor list=20 NOPBC ignore the periodic boundary conditions when calculating distances


#--------------------------------------------------------------------------------------------------------------------------------------------------
#DIHEDRALS

# DIHEDRAL linker
The COORDINATION action with label pol calculates the following quantities:
 Quantity   
 Description  
pol.value
the value of the coordinationpsi75ATM: 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 details ATOMSthe numerical indexes for the set of atoms in the group=1219,1221,1224,1226
The GROUP action with label psi75ATM calculates somethingphi76ATM: 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 details ATOMSthe numerical indexes for the set of atoms in the group=1224,1226,1228,1231
The GROUP action with label phi76ATM calculates somethingpsi76ATM: 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 details ATOMSthe numerical indexes for the set of atoms in the group=1226,1228,1231,2246
The GROUP action with label psi76ATM calculates somethinglypglpATM:  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 details ATOMSthe numerical indexes for the set of atoms in the group=1231,2246,2243,2240
The GROUP action with label lypglpATM calculates somethinglyp-chi4ATM: 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 details ATOMSthe numerical indexes for the set of atoms in the group=2246,2243,2240,2237
The GROUP action with label lyp-chi4ATM calculates somethinglyp-chi3ATM: 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 details ATOMSthe numerical indexes for the set of atoms in the group=2243,2240,2237,2234
The GROUP action with label lyp-chi3ATM calculates somethinglyp-chi2ATM: 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 details ATOMSthe numerical indexes for the set of atoms in the group=2240,2237,2234,2232
The GROUP action with label lyp-chi2ATM calculates somethinglyp-chi1ATM: 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 details ATOMSthe numerical indexes for the set of atoms in the group=2237,2234,2232,2230

# CENTER OF MASS FOR GLOBAL DIH CALCULATIONS
The GROUP action with label lyp-chi1ATM calculates somethingal1ATM: 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 details NDX_FILEthe name of index file (gromacs syntax)=index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=C-alpha_&_r_24-32
The GROUP action with label al1ATM calculates somethingal2ATM: 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 details NDX_FILEthe name of index file (gromacs syntax)=index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=C-alpha_&_r_100-108
The GROUP action with label al2ATM calculates somethingbb1ATM: 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 details NDX_FILEthe name of index file (gromacs syntax)=index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=r_42-45_r_68-71_&_C-alpha
The GROUP action with label bb1ATM calculates somethingbb2ATM: 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 details NDX_FILEthe name of index file (gromacs syntax)=index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=r_118-121_r_144-147_&_C-alpha
The GROUP action with label bb2ATM calculates somethingba1ATM: 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 details NDX_FILEthe name of index file (gromacs syntax)=index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=r_3-6_r_13-16_&_C-alpha
The GROUP action with label ba1ATM calculates somethingcm1ATM: 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 details NDX_FILEthe name of index file (gromacs syntax)=index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=C-alpha_&_r_24-32_r_42-45_r_68-71_&_C-alpha_r_3-6_r_13-16_&_C-alpha
The GROUP action with label cm1ATM calculates somethingcm2ATM: 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 details NDX_FILEthe name of index file (gromacs syntax)=index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=C-alpha_&_r_100-108_r_118-121_r_144-147_&_C-alpha_r_78-82_r_89-92_&_C-alpha
The GROUP action with label cm2ATM calculates somethingcmlinATM: 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 details NDX_FILEthe name of index file (gromacs syntax)=index.ndx NDX_GROUPthe name of the group to be imported (gromacs syntax) - first group found is used by default=r_71-76_r_139_&_C-alpha

The GROUP action with label cmlinATM calculates somethingal1: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=al1ATM NOPBC ignore the periodic boundary conditions when calculating distances
The CENTER action with label al1 calculates the following quantities:
 Quantity   
 Description  
al1.value
the position of the center of massal2: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=al2ATM NOPBC ignore the periodic boundary conditions when calculating distances
The CENTER action with label al2 calculates the following quantities:
 Quantity   
 Description  
al2.value
the position of the center of massbb1: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=bb1ATM NOPBC ignore the periodic boundary conditions when calculating distances 
The CENTER action with label bb1 calculates the following quantities:
 Quantity   
 Description  
bb1.value
the position of the center of massbb2: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=bb2ATM NOPBC ignore the periodic boundary conditions when calculating distances
The CENTER action with label bb2 calculates the following quantities:
 Quantity   
 Description  
bb2.value
the position of the center of massba1: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=ba1ATM NOPBC ignore the periodic boundary conditions when calculating distances	
The CENTER action with label ba1 calculates the following quantities:
 Quantity   
 Description  
ba1.value
the position of the center of masscm1: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=cm1ATM NOPBC ignore the periodic boundary conditions when calculating distances 
The CENTER action with label cm1 calculates the following quantities:
 Quantity   
 Description  
cm1.value
the position of the center of masscm2: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=cm2ATM NOPBC ignore the periodic boundary conditions when calculating distances 
The CENTER action with label cm2 calculates the following quantities:
 Quantity   
 Description  
cm2.value
the position of the center of masscmlin: CENTERCalculate the center for a group of atoms, with arbitrary weights. More details ATOMSthe group of atoms that you are calculating the Gyration Tensor for=cmlinATM NOPBC ignore the periodic boundary conditions when calculating distances 

The CENTER action with label cmlin calculates the following quantities:
 Quantity   
 Description  
cmlin.value
the position of the center of massangCM: ANGLECalculate one or multiple angle/s. More details ATOMSthe list of atoms involved in this collective variable (either 3 or 4 atoms)=cm1,cmlin,cm2 NOPBC ignore the periodic boundary conditions when calculating distances
The ANGLE action with label angCM calculates the following quantities:
 Quantity   
 Description  
angCM.value
the ANGLE involving these atomsMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More details ARGthe values input to this function=angCM VARthe names to give each of the arguments in the function=x FUNCthe function you wish to evaluate=0.5+0.5*cos(x) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO LABELa label for the action so that its output can be referenced in the input to other actions=ab18

The MATHEVAL action with label ab18 calculates the following quantities:
 Quantity   
 Description  
ab18.value
an arbitrary functionALPHABETAMeasures a distance including pbc between the instantaneous values of a set of torsional angles and set of reference values. More details ...
	ATOMS1the atoms involved for each of the torsions you wish to calculate=al1,bb1,bb2,al2 COEFFICIENT1the coefficient for each of the torsional angles=0.6853644995570499
	ATOMS2the atoms involved for each of the torsions you wish to calculate=bb1,ba1,al1,bb2 COEFFICIENT2the coefficient for each of the torsional angles=0.48086151944511846
	ATOMS3the 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.  COEFFICIENT3the coefficient for each of the torsional angles=0.003292645978257468
	ATOMS4the 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.  COEFFICIENT4the coefficient for each of the torsional angles=0.06978956636126267
	ATOMS5the 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.  COEFFICIENT5the coefficient for each of the torsional angles=-0.1857627096512617
	ATOMS6the 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.  COEFFICIENT6the coefficient for each of the torsional angles=0.01183445725350315
	ATOMS7the 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.  COEFFICIENT7the coefficient for each of the torsional angles=-0.13467277605544367
	ATOMS8the 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.  COEFFICIENT8the coefficient for each of the torsional angles=0.08650033183819082
	ATOMS9the 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.  COEFFICIENT9the coefficient for each of the torsional angles=0.16313118843978844
	ATOMS10the atoms involved for each of the torsions you wish to calculate=psi75ATM COEFFICIENT10the coefficient for each of the torsional angles=-0.025906352743917914
	ATOMS11the atoms involved for each of the torsions you wish to calculate=phi76ATM COEFFICIENT11the coefficient for each of the torsional angles=-0.026251531267691197
	ATOMS12the atoms involved for each of the torsions you wish to calculate=psi76ATM COEFFICIENT12the coefficient for each of the torsional angles=-0.009125395945226543
	ATOMS13the atoms involved for each of the torsions you wish to calculate=lypglpATM COEFFICIENT13the coefficient for each of the torsional angles=-0.016938741251970535
	ATOMS14the atoms involved for each of the torsions you wish to calculate=lyp-chi4ATM COEFFICIENT14the coefficient for each of the torsional angles=0.03413407121020375
	ATOMS15the atoms involved for each of the torsions you wish to calculate=lyp-chi3ATM COEFFICIENT15the coefficient for each of the torsional angles=-0.004460021721679498
	ATOMS16the atoms involved for each of the torsions you wish to calculate=lyp-chi2ATM COEFFICIENT16the coefficient for each of the torsional angles=0.014183921876930208
	ATOMS17the atoms involved for each of the torsions you wish to calculate=lyp-chi1ATM COEFFICIENT17the coefficient for each of the torsional angles=-0.04840847090226132	
	REFERENCEthe reference values for each of the torsional angles=1.2
	LABELa label for the action so that its output can be referenced in the input to other actions=alphabeta1
...

The ALPHABETA action with label alphabeta1 calculates the following quantities:
 Quantity   
 Description  
alphabeta1.value
the alpha beta CVALPHABETAMeasures a distance including pbc between the instantaneous values of a set of torsional angles and set of reference values. More details ...
	ATOMS1the atoms involved for each of the torsions you wish to calculate=al1,bb1,bb2,al2 COEFFICIENT1the coefficient for each of the torsional angles=-0.5162378574779953
	ATOMS2the atoms involved for each of the torsions you wish to calculate=bb1,ba1,al1,bb2 COEFFICIENT2the coefficient for each of the torsional angles=0.2727109903462744
	ATOMS3the 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.  COEFFICIENT3the coefficient for each of the torsional angles=0.02615298801617476
	ATOMS4the 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.  COEFFICIENT4the coefficient for each of the torsional angles=-0.21749148517084058
	ATOMS5the 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.  COEFFICIENT5the coefficient for each of the torsional angles=0.2045895216019467
	ATOMS6the 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.  COEFFICIENT6the coefficient for each of the torsional angles=-0.0004317179880744841
	ATOMS7the 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.  COEFFICIENT7the coefficient for each of the torsional angles=0.06266501293109115
	ATOMS8the 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.  COEFFICIENT8the coefficient for each of the torsional angles=0.07608293285965884
	ATOMS9the 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.  COEFFICIENT9the coefficient for each of the torsional angles=0.02467532769100892
	ATOMS10the atoms involved for each of the torsions you wish to calculate=psi75ATM COEFFICIENT10the coefficient for each of the torsional angles=-0.0303816314200478
	ATOMS11the atoms involved for each of the torsions you wish to calculate=phi76ATM COEFFICIENT11the coefficient for each of the torsional angles=-0.054467496977825394
	ATOMS12the atoms involved for each of the torsions you wish to calculate=psi76ATM COEFFICIENT12the coefficient for each of the torsional angles=0.021947773506833777
	ATOMS13the atoms involved for each of the torsions you wish to calculate=lypglpATM COEFFICIENT13the coefficient for each of the torsional angles=0.006286384110294116
	ATOMS14the atoms involved for each of the torsions you wish to calculate=lyp-chi4ATM COEFFICIENT14the coefficient for each of the torsional angles=-0.08453887438639353
	ATOMS15the atoms involved for each of the torsions you wish to calculate=lyp-chi3ATM COEFFICIENT15the coefficient for each of the torsional angles=-0.004487859866813722
	ATOMS16the atoms involved for each of the torsions you wish to calculate=lyp-chi2ATM COEFFICIENT16the coefficient for each of the torsional angles=-0.022650169679449442
	ATOMS17the atoms involved for each of the torsions you wish to calculate=lyp-chi1ATM COEFFICIENT17the coefficient for each of the torsional angles=-0.11785923783854135	
	REFERENCEthe reference values for each of the torsional angles=1.2
	LABELa label for the action so that its output can be referenced in the input to other actions=alphabeta2
...

#TICA_CV

The ALPHABETA action with label alphabeta2 calculates the following quantities:
 Quantity   
 Description  
alphabeta2.value
the alpha beta CVCOMBINECalculate a polynomial combination of a set of other variables. More details ... 
	LABELa label for the action so that its output can be referenced in the input to other actions=cv1 
	ARGthe values input to this function=alphabeta1,ab18
	COEFFICIENTS the coefficients of the arguments in your function=1,0.4492521823194412
	PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
...

The COMBINE action with label cv1 calculates the following quantities:
 Quantity   
 Description  
cv1.value
a linear compbinationCOMBINECalculate a polynomial combination of a set of other variables. More details ... 
	LABELa label for the action so that its output can be referenced in the input to other actions=cv2
	ARGthe values input to this function=alphabeta2,ab18
	COEFFICIENTS the coefficients of the arguments in your function=1,0.7300530466078213
	PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
...
# --- End of included input --- # PB-METAD
The COMBINE action with label cv2 calculates the following quantities:
 Quantity   
 Description  
cv2.value
a linear compbinationPBMETADUsed to performed Parallel Bias metadynamics. More details ...
 	#GRID_RFILES=../GRID.cv1,../GRID.cv2,../GRID.hyd,../GRID.pol  
	ARGthe labels of the scalars on which the bias will act=cv1,cv2,hyd,pol
	ADAPTIVEuse a geometric (=GEOM) or diffusion (=DIFF) based hills width scheme=DIFF SIGMAthe widths of the Gaussian hills=2000	
	SIGMA_MINthe lower bounds for the sigmas (in CV units) when using adaptive hills=0.01,0.01,0.01,0.05
	HEIGHTthe height of the Gaussian hills, one for all biases=1.0
	PACEthe frequency for hill addition, one for all biases=200
	BIASFACTORuse well tempered metadynamics with this bias factor, one for all biases=30
	LABELa label for the action so that its output can be referenced in the input to other actions=pb
	GRID_MINthe lower bounds for the grid=-0.6,-1.2,0,0        
        GRID_MAXthe upper bounds for the grid=2.1,1.5,800,800
	WALKERS_MPI Switch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIR
	GRID_WSTRIDEfrequency for dumping the grid=5000000
	GRID_WFILESdump grid for the bias, default names are used if GRID_WSTRIDE is used without GRID_WFILES=GRID.cv1,GRID.cv2,GRID.hyd,GRID.pol
... PBMETAD


### METAINFERENCE
The PBMETAD action with label pb calculates the following quantities:
 Quantity   
 Description  
pb.bias
the instantaneous value of the bias potentialINCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included file FILEfile to be included=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).
The INCLUDE action with label plumed-saxsCG.dat calculates somethingSAXSCalculates SAXS intensity. More details ...

	LABELa label for the action so that its output can be referenced in the input to other actions=saxsdata

	ATOMSThe atoms to be included in the calculation, e=martini
	MARTINI Calculate SAXS for a Martini model	

	NOPBC Ignore the periodic boundary conditions when calculating distances
	
	SCALE_EXPINT Scaling value for experimental data normalization=66

	QVALUE1Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.06003280
	QVALUE2Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.06987340
	QVALUE3Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.07971350
	QVALUE4Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.08955310
	QVALUE5Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.09939230
	QVALUE6Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.10923100
	QVALUE7Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.11906900
	QVALUE8Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.12890600
	QVALUE9Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.13874200
	QVALUE10Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.14857800
	QVALUE11Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.15841300

	EXPINT1Add an experimental value for each q value=40.67569
	EXPINT2Add an experimental value for each q value=34.47163
	EXPINT3Add an experimental value for each q value=29.02704
	EXPINT4Add an experimental value for each q value=24.15912
	EXPINT5Add an experimental value for each q value=20.02880
	EXPINT6Add an experimental value for each q value=16.75746
	EXPINT7Add an experimental value for each q value=14.10362
	EXPINT8Add an experimental value for each q value=12.07913
	EXPINT9Add an experimental value for each q value=10.33885
	EXPINT10Add an experimental value for each q value=8.90408
	EXPINT11Add an experimental value for each q value=7.66456
	
	# METAINFERENCE
	DOSCORE activate metainference
	ARGthe labels of the values from which the function is calculated=pb.bias REWEIGHT simple REWEIGHT using the ARG as energy
	NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=MGAUSS 
	SCALEDATA Set to TRUE if you want to sample a scaling factor common to all values and replicas SCALE_PRIOR either FLAT or GAUSSIAN=FLAT SCALE0 initial value of the scaling factor=1.00 SCALE_MINminimum value of the scaling factor=0.5 SCALE_MAXmaximum value of the scaling factor=1.5 DSCALEmaximum MC move of the scaling factor=0.005
	SIGMA0 initial value of the uncertainty parameter=1 SIGMA_MAX maximum value of the uncertainty parameter=2.5 SIGMA_MIN minimum value of the uncertainty parameter=0.0001 # DSIGMA=0.02
	MC_CHUNKSIZEMC chunksize=1 MC_STEPSnumber of MC steps=11
	OPTSIGMAMEAN Set to NONE/SEM to manually set sigma mean, or to estimate it on the fly=SEM AVERAGINGStride for calculation of averaged weights and sigma_mean=200
	WRITE_STRIDE write the status to a file every N steps, this can be used for restart/continuation=10000	
... SAXS
# --- End of included input --- The SAXS action with label saxsdata calculates the following quantities:
 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 qsaxsbias: BIASVALUETakes the value of one variable and use it as a bias More details ARGthe labels of the scalar/vector arguments whose values will be used as a bias on the system=(saxsdata\.score) STRIDEthe frequency with which the forces due to the bias should be calculated=10 

### 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 fileINCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included file FILEfile to be included=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).
The INCLUDE action with label plumed-saxsAA.dat calculates somethingSAXSCalculates SAXS intensity. More details ...

	LABELa label for the action so that its output can be referenced in the input to other actions=saxsallatom

	ATOMSThe atoms to be included in the calculation, e=1-2473
	ATOMISTIC Calculate SAXS for an atomistic model

	NOPBC Ignore the periodic boundary conditions when calculating distances
	
	SCALE_EXPINT Scaling value for experimental data normalization=66

	QVALUE1Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.06003280
	QVALUE2Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.06987340
	QVALUE3Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.07971350
	QVALUE4Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.08955310
	QVALUE5Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.09939230
	QVALUE6Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.10923100
	QVALUE7Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.11906900
	QVALUE8Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.12890600
	QVALUE9Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.13874200
	QVALUE10Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.14857800
	QVALUE11Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.15841300

	EXPINT1Add an experimental value for each q value=40.67569
	EXPINT2Add an experimental value for each q value=34.47163
	EXPINT3Add an experimental value for each q value=29.02704
	EXPINT4Add an experimental value for each q value=24.15912
	EXPINT5Add an experimental value for each q value=20.02880
	EXPINT6Add an experimental value for each q value=16.75746
	EXPINT7Add an experimental value for each q value=14.10362
	EXPINT8Add an experimental value for each q value=12.07913
	EXPINT9Add an experimental value for each q value=10.33885
	EXPINT10Add an experimental value for each q value=8.90408
	EXPINT11Add an experimental value for each q value=7.66456
	

... SAXS
# --- End of included input --- # ENSEMBLE AND STATISTICS
The SAXS action with label saxsallatom calculates the following quantities:
 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 qens: ENSEMBLECalculates the replica averaging of a collective variable over multiple replicas. More details ARGthe labels of the values from which the function is calculated=(saxsdata\.q-.*),(saxsallatom\.q-.*),pb.bias REWEIGHT simple REWEIGHT using the latest ARG as energy
The ENSEMBLE action with label ens calculates the following quantities:
 Quantity   
 Description  
ens..#!custom
the names of the output components for this action depend on the actions input file see the example inputs below for detailsstatsaxs: STATSCalculates statistical properties of a set of collective variables with respect to a set of reference values. More details ARGthe labels of the values from which the function is calculated=(ens\.saxsdata\.q-.*) PARARGthe input for this action is the scalar output from one or more other actions without derivatives=(saxsdata\.exp-.*)
The STATS action with label statsaxs calculates the following quantities:
 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 parametersstatsaa: STATSCalculates statistical properties of a set of collective variables with respect to a set of reference values. More details ARGthe labels of the values from which the function is calculated=(ens\.saxsallatom\.q-.*) PARARGthe input for this action is the scalar output from one or more other actions without derivatives=(saxsallatom\.exp-.*)

### 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 parametersPRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=(saxsdata\.score),(saxsdata\.biasDer),(saxsdata\.weight),(saxsdata\.scale),(saxsdata\.acceptScale),(saxsdata\.acceptSigma),(saxsdata\.sigma.*) STRIDE the frequency with which the quantities of interest should be output=500 FILEthe name of the file on which to output these quantities=BAYES.SAXS
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=statsaxs.*,(ens\.saxsdata\.q-.*) STRIDE the frequency with which the quantities of interest should be output=1000 FILEthe name of the file on which to output these quantities=ST.SAXS
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=(saxsdata\.q-.*) STRIDE the frequency with which the quantities of interest should be output=1000 FILEthe name of the file on which to output these quantities=QVAL
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=statsaa.*,(ens\.saxsallatom\.q-.*) STRIDE the frequency with which the quantities of interest should be output=1000 FILEthe name of the file on which to output these quantities=ST.SAXSAA
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=(saxsallatom\.q-.*) STRIDE the frequency with which the quantities of interest should be output=1000 FILEthe name of the file on which to output these quantities=QVALAA
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=cv1,cv2,hyd,pol,pb.bias STRIDE the frequency with which the quantities of interest should be output=500 FILEthe name of the file on which to output these quantities=CVS

ENDPLUMEDTerminate plumed input. More details