PLUMED-NEST-TEST-SITE

Project ID: plumID:21.003
Source: metainf_input/plumed.dat
Originally used with PLUMED version: 2.4
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
# M&M plumed input file

MOLINFOThis command is used to provide information on the molecules that are present in your system. More details MOLTYPE what kind of molecule is contained in the pdb file - usually not needed since protein/RNA/DNA are compatible=protein STRUCTUREa file in pdb format containing a reference structure=master.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=1-2016

protein-h: 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=Protein-H
The GROUP action with label protein-h calculates somethingsolv: EEFSOLVCalculates EEF1 solvation free energy for a group of atoms. More details ATOMSThe atoms to be included in the calculation, e=protein-h NL_STRIDE The frequency with which the neighbor list is updated=20 NL_BUFFER The buffer to the intrinsic cutoff used when calculating pairwise interactions=0.1
The EEFSOLV action with label solv calculates the following quantities:
 Quantity   
 Description  
solv.value
the EEF1 solvation free energy for the input atomsSbias: 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=solv

The BIASVALUE action with label Sbias calculates the following quantities:
 Quantity   
 Description  
Sbias.bias
the instantaneous value of the bias potential
Sbias._bias
one or multiple instances of this quantity can be referenced elsewhere in the input filePRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=solv FILEthe name of the file on which to output these quantities=SOLV

bead1: 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=1,2,3,4,5,18,19 WEIGHTSwhat weights should be used when calculating the center=14,1,1,1,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 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 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=20,22,30,31 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=24,27,28,29 WEIGHTSwhat weights should be used when calculating the center=12,12,16,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=32,34,46,47 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=36,38,42 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=48,50,66,67 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=52,55,56,57 WEIGHTSwhat weights should be used when calculating the center=12,12,12,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=62,63,64,65 WEIGHTSwhat weights should be used when calculating the center=12,1,12,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=58,59,60,61 WEIGHTSwhat weights should be used when calculating the center=12,1,12,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=68,70,83,84 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=72,75,78,79 WEIGHTSwhat weights should be used when calculating the center=12,12,32,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=85,87,105,106 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=89,92,95 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=98,101,102,103,104 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=107,109,112,113 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=114,116,131,132 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=118,121,123,127 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=133,135,142,143 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=137,140 WEIGHTSwhat weights should be used when calculating the center=12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=144,146,164,165 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=148,151,154 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=157,160,161,162,163 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=166,168,170,174,175 WEIGHTSwhat weights should be used when calculating the center=14,12,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=176,178,196,197 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=180,183,186 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=189,192,193,194,195 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=198,200,211,212 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=202,205,208,209,210 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=213,215,218,219 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=220,222,234,235 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=224,226,230 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=236,238,250,251 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=240,242,246 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=252,254,256,260,261 WEIGHTSwhat weights should be used when calculating the center=14,12,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=262,264,266,270,271 WEIGHTSwhat weights should be used when calculating the center=14,12,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=272,274,276,280,281 WEIGHTSwhat weights should be used when calculating the center=14,12,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=282,284,295,296 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=286,289,292,293,294 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=297,299,317,318 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=301,304,307 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=310,313,314,315,316 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=319,321,331,332 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=323,325,326,327 WEIGHTSwhat weights should be used when calculating the center=12,16,1,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=333,335,353,354 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=337,340,343 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=346,349,350,351,352 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=355,357,370,371 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=359,362,365,366,367 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,14 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=372,374,377,378 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=379,381,393,394 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=383,385,389 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=395,397,399,403,404 WEIGHTSwhat weights should be used when calculating the center=14,12,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=405,407,418,419 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=409,412,415,416,417 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=420,422,424,428,429 WEIGHTSwhat weights should be used when calculating the center=14,12,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=430,432,434,438,439 WEIGHTSwhat weights should be used when calculating the center=14,12,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=440,442,445,446 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=447,449,467,468 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=451,454,457 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=460,463,464,465,466 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=469,471,481,482 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=473,475,476,477 WEIGHTSwhat weights should be used when calculating the center=12,16,1,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=483,485,503,504 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=487,490,493 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=496,499,500,501,502 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=505,507,518,519 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=509,512,515,516,517 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=520,522,525,526 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=527,529,541,542 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=531,533,537 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=543,545,560,561 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=547,550,552,556 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=562,564,581,582 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=566,569,570,571 WEIGHTSwhat weights should be used when calculating the center=12,12,12,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=577,578,579,580 WEIGHTSwhat weights should be used when calculating the center=12,1,12,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=572,573,574,575,576 WEIGHTSwhat weights should be used when calculating the center=12,1,12,16,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=583,585,597,598 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=587,589,593 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=599,601,604,605 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=606,608,615,616 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=610,613 WEIGHTSwhat weights should be used when calculating the center=12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=617,619,637,638 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=621,624,627 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=630,633,634,635,636 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=639,641,651,652 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=643,645,646,647 WEIGHTSwhat weights should be used when calculating the center=12,16,1,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=653,655,673,674 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=657,660,663 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=666,669,670,671,672 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=675,677,688,689 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=679,682,685,686,687 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=690,692,695,696 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=697,699,711,712 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=701,703,707 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=713,715,727,728 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=717,719,723 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=729,731,744,745 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=733,737 WEIGHTSwhat weights should be used when calculating the center=12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=740,741,742,743 WEIGHTSwhat weights should be used when calculating the center=14,1,12,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=736,738,739 WEIGHTSwhat weights should be used when calculating the center=14,12,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=746,748,751,752 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=753,755,767,768 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=757,759,763 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=769,771,773,777,778 WEIGHTSwhat weights should be used when calculating the center=14,12,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=779,781,791,792 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=783,785,786,787 WEIGHTSwhat weights should be used when calculating the center=12,16,1,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=793,795,807,808 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=797,799,803 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=809,811,813,817,818 WEIGHTSwhat weights should be used when calculating the center=14,12,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=819,821,832,833 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=823,826,829,830,831 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=834,836,854,855 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=838,841,844 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=847,850,851,852,853 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=856,858,868,869 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=860,862,863,864 WEIGHTSwhat weights should be used when calculating the center=12,16,1,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=870,872,890,891 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=874,877,880 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=883,886,887,888,889 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=892,894,905,906 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=896,899,902,903,904 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=907,909,922,923 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=911,914,917,918,919 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,14 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=924,926,938,939 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=928,930,934 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=940,942,952,953 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=944,946,947,948 WEIGHTSwhat weights should be used when calculating the center=12,16,1,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=954,956,966,967 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=958,961,962,963 WEIGHTSwhat weights should be used when calculating the center=12,12,16,14 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=968,970,982,983 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=972,974,978 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=984,986,989,990 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=991,993,996,997 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=998,1000,1002,1006,1007 WEIGHTSwhat weights should be used when calculating the center=14,12,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1008,1010,1022,1023 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1012,1014,1018 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1024,1026,1038,1039 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1028,1030,1034 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1040,1042,1052,1053 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1044,1046,1047,1048 WEIGHTSwhat weights should be used when calculating the center=12,16,1,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1054,1056,1059,1060 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1061,1063,1075,1076 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1065,1067,1071 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1077,1079,1089,1090 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1081,1083,1084,1085 WEIGHTSwhat weights should be used when calculating the center=12,16,1,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1091,1093,1095,1099,1100 WEIGHTSwhat weights should be used when calculating the center=14,12,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1101,1103,1115,1116 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1105,1107,1111 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1117,1119,1121,1125,1126 WEIGHTSwhat weights should be used when calculating the center=14,12,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1127,1129,1142,1143 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1131,1134,1137,1138,1139 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,14 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1144,1146,1164,1165 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1148,1151,1154 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1157,1160,1161,1162,1163 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1166,1168,1178,1179 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1170,1172,1173,1174 WEIGHTSwhat weights should be used when calculating the center=12,16,1,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1180,1182,1194,1195 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1184,1186,1190 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1196,1198,1209,1210 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1200,1203,1206,1207,1208 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1211,1213,1216,1217 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1218,1220,1222,1226,1227 WEIGHTSwhat weights should be used when calculating the center=14,12,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1228,1230,1233,1234 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1235,1237,1244,1245 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1239,1242 WEIGHTSwhat weights should be used when calculating the center=12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1246,1248,1263,1264 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1250,1252,1256,1259 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1265,1267,1269,1273,1274 WEIGHTSwhat weights should be used when calculating the center=14,12,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1275,1277,1279,1283,1284 WEIGHTSwhat weights should be used when calculating the center=14,12,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1285,1287,1289,1293,1294 WEIGHTSwhat weights should be used when calculating the center=14,12,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1295,1297,1307,1308 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1299,1301,1302,1303 WEIGHTSwhat weights should be used when calculating the center=12,16,1,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1309,1311,1314,1315 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1316,1318,1334,1335 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1320,1323,1324,1325 WEIGHTSwhat weights should be used when calculating the center=12,12,12,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1330,1331,1332,1333 WEIGHTSwhat weights should be used when calculating the center=12,1,12,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1326,1327,1328,1329 WEIGHTSwhat weights should be used when calculating the center=12,1,12,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1336,1338,1350,1351 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1340,1342,1346 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1352,1354,1372,1373 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1356,1359,1362 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1365,1368,1369,1370,1371 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1374,1376,1394,1395 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1378,1381,1384 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1387,1390,1391,1392,1393 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1396,1398,1406,1407 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1400,1403,1404,1405 WEIGHTSwhat weights should be used when calculating the center=12,12,16,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1408,1410,1423,1424 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1412,1415,1418,1419,1420 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,14 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1425,1427,1442,1443 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1429,1432,1434,1438 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1444,1446,1449,1450 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1451,1453,1471,1472 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1455,1458,1461 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1464,1467,1468,1469,1470 WEIGHTSwhat weights should be used when calculating the center=12,14,1,1,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1473,1475,1485,1486 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1477,1480,1481,1482 WEIGHTSwhat weights should be used when calculating the center=12,12,16,14 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1487,1489,1500,1501 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1491,1494,1497,1498,1499 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1502,1504,1515,1516 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1506,1509,1512,1513,1514 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1517,1519,1522,1523 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1524,1526,1528,1532,1533 WEIGHTSwhat weights should be used when calculating the center=14,12,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1534,1538,1546,1547 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1535,1540,1543 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1548,1550,1563,1564 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1552,1555,1558,1559,1560 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,14 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1565,1567,1578,1579 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1569,1572,1575,1576,1577 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1580,1582,1585,1586 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1587,1589,1604,1605 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1591,1593,1597,1600 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1606,1608,1623,1624 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1610,1613,1615,1619 WEIGHTSwhat weights should be used when calculating the center=12,12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1625,1627,1638,1639 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1629,1632,1635,1636,1637 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1640,1642,1650,1651 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1644,1647,1648,1649 WEIGHTSwhat weights should be used when calculating the center=12,12,16,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1652,1654,1667,1668 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1656,1659,1662,1663 WEIGHTSwhat weights should be used when calculating the center=12,12,32,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1669,1673,1681,1682 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1670,1675,1678 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1683,1685,1697,1698 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1687,1689,1693 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1699,1701,1709,1710 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1703,1706,1707,1708 WEIGHTSwhat weights should be used when calculating the center=12,12,16,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1711,1715,1723,1724 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1712,1717,1720 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1725,1727,1735,1736 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1729,1732,1733,1734 WEIGHTSwhat weights should be used when calculating the center=12,12,16,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1737,1739,1749,1750 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1741,1744,1745,1746 WEIGHTSwhat weights should be used when calculating the center=12,12,16,14 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1751,1753,1764,1765 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1755,1758,1761,1762,1763 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1766,1768,1770,1774,1775 WEIGHTSwhat weights should be used when calculating the center=14,12,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1776,1778,1795,1796 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1780,1783,1784,1785 WEIGHTSwhat weights should be used when calculating the center=12,12,12,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1791,1792,1793,1794 WEIGHTSwhat weights should be used when calculating the center=12,1,12,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1786,1787,1788,1789,1790 WEIGHTSwhat weights should be used when calculating the center=12,1,12,16,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1797,1799,1810,1811 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1801,1804,1807,1808,1809 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1812,1814,1827,1828 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1816,1819,1822,1823 WEIGHTSwhat weights should be used when calculating the center=12,12,32,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1829,1833,1841,1842 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1830,1835,1838 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1843,1845,1852,1853 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1847,1850 WEIGHTSwhat weights should be used when calculating the center=12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1854,1856,1867,1868 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1858,1861,1864,1865,1866 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1869,1871,1882,1883 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1873,1876,1879,1880,1881 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1884,1886,1889,1890 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1891,1893,1910,1911 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1895,1898,1899,1900 WEIGHTSwhat weights should be used when calculating the center=12,12,12,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1906,1907,1908,1909 WEIGHTSwhat weights should be used when calculating the center=12,1,12,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1901,1902,1903,1904,1905 WEIGHTSwhat weights should be used when calculating the center=12,1,12,16,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1912,1914,1927,1928 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1916,1919,1922,1923,1924 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,14 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1929,1931,1939,1940 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1933,1936,1937,1938 WEIGHTSwhat weights should be used when calculating the center=12,12,16,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1941,1943,1960,1961 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1945,1948,1949,1950 WEIGHTSwhat weights should be used when calculating the center=12,12,12,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1956,1957,1958,1959 WEIGHTSwhat weights should be used when calculating the center=12,1,12,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1951,1952,1953,1954,1955 WEIGHTSwhat weights should be used when calculating the center=12,1,12,16,1 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1962,1964,1975,1976 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1966,1969,1972,1973,1974 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1977,1981,1989,1990 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1978,1983,1986 WEIGHTSwhat weights should be used when calculating the center=12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1991,1993,2004,2005 WEIGHTSwhat weights should be used when calculating the center=14,12,12,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=1995,1998,2001,2002,2003 WEIGHTSwhat weights should be used when calculating the center=12,12,12,16,16 NOPBC ignore the periodic boundary conditions when calculating distances
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 ATOMSthe group of atoms that you are calculating the Gyration Tensor for=2006,2008,2010,2014 WEIGHTSwhat weights should be used when calculating the center=14,12,12,12 NOPBC ignore the periodic boundary conditions when calculating distances

#MetaD CVs 

The CENTER action with label bead272 calculates the following quantities:
 Quantity   
 Description  
bead272.value
the position of the center of massALPHARMSDProbe the alpha helical content of a protein structure. More details ...
RESIDUESthis command is used to specify the set of residues that could conceivably form part of the secondary structure=1-6 TYPE the manner in which RMSD alignment is performed=OPTIMAL LESS_THANcalculate the number of a residue segments that are within a certain target distance of this secondary structure type. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.08 NN=8 MM=12}
LABELa label for the action so that its output can be referenced in the input to other actions=ab1
... ALPHARMSD 
The ALPHARMSD action with label ab1 calculates the following quantities:
 Quantity   
 Description  
ab1.value
if LESS_THAN is present the RMSD distance between each residue and the ideal alpha helix
ab1.struct
the vectors containing the rmsd distances between the residues and each of the reference structures
ab1.lessthan
the number blocks of residues that have an RMSD from the secondary structure that is less than the thresholdALPHARMSDProbe the alpha helical content of a protein structure. More details ...
RESIDUESthis command is used to specify the set of residues that could conceivably form part of the secondary structure=7-12 TYPE the manner in which RMSD alignment is performed=OPTIMAL LESS_THANcalculate the number of a residue segments that are within a certain target distance of this secondary structure type. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.08 NN=8 MM=12}
LABELa label for the action so that its output can be referenced in the input to other actions=ab2
... ALPHARMSD 
The ALPHARMSD action with label ab2 calculates the following quantities:
 Quantity   
 Description  
ab2.value
if LESS_THAN is present the RMSD distance between each residue and the ideal alpha helix
ab2.struct
the vectors containing the rmsd distances between the residues and each of the reference structures
ab2.lessthan
the number blocks of residues that have an RMSD from the secondary structure that is less than the thresholdALPHARMSDProbe the alpha helical content of a protein structure. More details ...
RESIDUESthis command is used to specify the set of residues that could conceivably form part of the secondary structure=13-18 TYPE the manner in which RMSD alignment is performed=OPTIMAL LESS_THANcalculate the number of a residue segments that are within a certain target distance of this secondary structure type. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.08 NN=8 MM=12}
LABELa label for the action so that its output can be referenced in the input to other actions=ab3
... ALPHARMSD 
The ALPHARMSD action with label ab3 calculates the following quantities:
 Quantity   
 Description  
ab3.value
if LESS_THAN is present the RMSD distance between each residue and the ideal alpha helix
ab3.struct
the vectors containing the rmsd distances between the residues and each of the reference structures
ab3.lessthan
the number blocks of residues that have an RMSD from the secondary structure that is less than the thresholdALPHARMSDProbe the alpha helical content of a protein structure. More details ...
RESIDUESthis command is used to specify the set of residues that could conceivably form part of the secondary structure=19-24 TYPE the manner in which RMSD alignment is performed=OPTIMAL LESS_THANcalculate the number of a residue segments that are within a certain target distance of this secondary structure type. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.08 NN=8 MM=12}
LABELa label for the action so that its output can be referenced in the input to other actions=ab4
... ALPHARMSD 
The ALPHARMSD action with label ab4 calculates the following quantities:
 Quantity   
 Description  
ab4.value
if LESS_THAN is present the RMSD distance between each residue and the ideal alpha helix
ab4.struct
the vectors containing the rmsd distances between the residues and each of the reference structures
ab4.lessthan
the number blocks of residues that have an RMSD from the secondary structure that is less than the thresholdALPHARMSDProbe the alpha helical content of a protein structure. More details ...
RESIDUESthis command is used to specify the set of residues that could conceivably form part of the secondary structure=25-30 TYPE the manner in which RMSD alignment is performed=OPTIMAL LESS_THANcalculate the number of a residue segments that are within a certain target distance of this secondary structure type. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.08 NN=8 MM=12}
LABELa label for the action so that its output can be referenced in the input to other actions=ab5
... ALPHARMSD 
The ALPHARMSD action with label ab5 calculates the following quantities:
 Quantity   
 Description  
ab5.value
if LESS_THAN is present the RMSD distance between each residue and the ideal alpha helix
ab5.struct
the vectors containing the rmsd distances between the residues and each of the reference structures
ab5.lessthan
the number blocks of residues that have an RMSD from the secondary structure that is less than the thresholdALPHARMSDProbe the alpha helical content of a protein structure. More details ...
RESIDUESthis command is used to specify the set of residues that could conceivably form part of the secondary structure=26-36 TYPE the manner in which RMSD alignment is performed=OPTIMAL LESS_THANcalculate the number of a residue segments that are within a certain target distance of this secondary structure type. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.08 NN=8 MM=12}
LABELa label for the action so that its output can be referenced in the input to other actions=ab6
... ALPHARMSD 
The ALPHARMSD action with label ab6 calculates the following quantities:
 Quantity   
 Description  
ab6.value
if LESS_THAN is present the RMSD distance between each residue and the ideal alpha helix
ab6.struct
the vectors containing the rmsd distances between the residues and each of the reference structures
ab6.lessthan
the number blocks of residues that have an RMSD from the secondary structure that is less than the thresholdALPHARMSDProbe the alpha helical content of a protein structure. More details ...
RESIDUESthis command is used to specify the set of residues that could conceivably form part of the secondary structure=37-42 TYPE the manner in which RMSD alignment is performed=OPTIMAL LESS_THANcalculate the number of a residue segments that are within a certain target distance of this secondary structure type. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.08 NN=8 MM=12}
LABELa label for the action so that its output can be referenced in the input to other actions=ab7
... ALPHARMSD 
The ALPHARMSD action with label ab7 calculates the following quantities:
 Quantity   
 Description  
ab7.value
if LESS_THAN is present the RMSD distance between each residue and the ideal alpha helix
ab7.struct
the vectors containing the rmsd distances between the residues and each of the reference structures
ab7.lessthan
the number blocks of residues that have an RMSD from the secondary structure that is less than the thresholdALPHARMSDProbe the alpha helical content of a protein structure. More details ...
RESIDUESthis command is used to specify the set of residues that could conceivably form part of the secondary structure=43-48 TYPE the manner in which RMSD alignment is performed=OPTIMAL LESS_THANcalculate the number of a residue segments that are within a certain target distance of this secondary structure type. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.08 NN=8 MM=12}
LABELa label for the action so that its output can be referenced in the input to other actions=ab8
... ALPHARMSD 
The ALPHARMSD action with label ab8 calculates the following quantities:
 Quantity   
 Description  
ab8.value
if LESS_THAN is present the RMSD distance between each residue and the ideal alpha helix
ab8.struct
the vectors containing the rmsd distances between the residues and each of the reference structures
ab8.lessthan
the number blocks of residues that have an RMSD from the secondary structure that is less than the thresholdALPHARMSDProbe the alpha helical content of a protein structure. More details ...
RESIDUESthis command is used to specify the set of residues that could conceivably form part of the secondary structure=49-54 TYPE the manner in which RMSD alignment is performed=OPTIMAL LESS_THANcalculate the number of a residue segments that are within a certain target distance of this secondary structure type. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.08 NN=8 MM=12}
LABELa label for the action so that its output can be referenced in the input to other actions=ab9
... ALPHARMSD
The ALPHARMSD action with label ab9 calculates the following quantities:
 Quantity   
 Description  
ab9.value
if LESS_THAN is present the RMSD distance between each residue and the ideal alpha helix
ab9.struct
the vectors containing the rmsd distances between the residues and each of the reference structures
ab9.lessthan
the number blocks of residues that have an RMSD from the secondary structure that is less than the thresholdALPHARMSDProbe the alpha helical content of a protein structure. More details ...
RESIDUESthis command is used to specify the set of residues that could conceivably form part of the secondary structure=55-60 TYPE the manner in which RMSD alignment is performed=OPTIMAL LESS_THANcalculate the number of a residue segments that are within a certain target distance of this secondary structure type. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.08 NN=8 MM=12}
LABELa label for the action so that its output can be referenced in the input to other actions=ab10
... ALPHARMSD
The ALPHARMSD action with label ab10 calculates the following quantities:
 Quantity   
 Description  
ab10.value
if LESS_THAN is present the RMSD distance between each residue and the ideal alpha helix
ab10.struct
the vectors containing the rmsd distances between the residues and each of the reference structures
ab10.lessthan
the number blocks of residues that have an RMSD from the secondary structure that is less than the thresholdALPHARMSDProbe the alpha helical content of a protein structure. More details ...
RESIDUESthis command is used to specify the set of residues that could conceivably form part of the secondary structure=61-66 TYPE the manner in which RMSD alignment is performed=OPTIMAL LESS_THANcalculate the number of a residue segments that are within a certain target distance of this secondary structure type. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.08 NN=8 MM=12}
LABELa label for the action so that its output can be referenced in the input to other actions=ab11
... ALPHARMSD

#radius of gyration
The ALPHARMSD action with label ab11 calculates the following quantities:
 Quantity   
 Description  
ab11.value
if LESS_THAN is present the RMSD distance between each residue and the ideal alpha helix
ab11.struct
the vectors containing the rmsd distances between the residues and each of the reference structures
ab11.lessthan
the number blocks of residues that have an RMSD from the secondary structure that is less than the thresholdCalpha: 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
The GROUP action with label Calpha calculates somethingGYRATIONCalculate the radius of gyration, or other properties related to it. More details TYPE The type of calculation relative to the Gyration Tensor you want to perform=RADIUS ATOMSthe group of atoms that you are calculating the Gyration Tensor for=Calpha LABELa label for the action so that its output can be referenced in the input to other actions=rg NOPBC ignore the periodic boundary conditions when calculating distances 

The GYRATION action with label rg calculates the following quantities:
 Quantity   
 Description  
rg.value
the radius that was computed from the weightsPBMETADUsed to performed Parallel Bias metadynamics. More details ...
LABELa label for the action so that its output can be referenced in the input to other actions=bias
ARGthe labels of the scalars on which the bias will act=rg,ab1.lessthan,ab2.lessthan,ab3.lessthan,ab4.lessthan,ab5.lessthan,ab6.lessthan,ab7.lessthan,ab8.lessthan,ab9.lessthan,ab10.lessthan,ab11.lessthan

HEIGHTthe height of the Gaussian hills, one for all biases=0.1
PACEthe frequency for hill addition, one for all biases=200
BIASFACTORuse well tempered metadynamics with this bias factor, one for all biases=20
#ADAPTIVE=DIFF
#GRID_WFILES=GRID.0,GRID.1,GRID.2,GRID.3,GRID.4,GRID.5,GRID.6,GRID.7,GRID.8,GRID.9,GRID.10,GRID.11
GRID_WSTRIDEfrequency for dumping the grid=2000
#GRID_RFILES=GRID.0,GRID.1,GRID.2,GRID.3,GRID.4,GRID.5,GRID.6,GRID.7,GRID.8,GRID.9,GRID.10,GRID.11

SIGMAthe widths of the Gaussian hills=0.2,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1,0.1
GRID_MINthe lower bounds for the grid=-10,-20,-20,-20,-20,-20,-20,-20,-20,-20,-20,-20
GRID_MAXthe upper bounds for the grid=50,20,20,20,20,20,20,20,20,20,20,20
UPDATE_FROMOnly update this action from this time=1
... PBMETAD


# metainf

The PBMETAD action with label bias calculates the following quantities:
 Quantity   
 Description  
bias.bias
the instantaneous value of the bias potentialSAXSCalculates SAXS intensity. More details ...
LABELa label for the action so that its output can be referenced in the input to other actions=test2
ATOMSThe atoms to be included in the calculation, e=2017-2288
MARTINI Calculate SAXS for a Martini model
NOPBC Ignore the periodic boundary conditions when calculating distances

#ADDEXPVALUES
#RESCALE
#NUMQ=19
#SCEXP=1680
SCALEINT=1680

QVALUE1Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.01100010
QVALUE2Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.02127519
QVALUE3Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.03155028
QVALUE4Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.04182537
QVALUE5Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.05210046
QVALUE6Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.06237555
QVALUE7Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.07265064
QVALUE8Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.08292573
QVALUE9Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.09320082
QVALUE10Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.10347591
QVALUE11Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.11375100
QVALUE12Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.12402609
QVALUE13Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.13430118
QVALUE14Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.14457627
QVALUE15Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.15485136
QVALUE16Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.16512645
QVALUE17Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.17540154
QVALUE18Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.18567663
QVALUE19Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2, =0.19595172

EXPINT1Add an experimental value for each q value=1667.55
EXPINT2Add an experimental value for each q value=1439.16
EXPINT3Add an experimental value for each q value=1157.47
EXPINT4Add an experimental value for each q value=897.121
EXPINT5Add an experimental value for each q value=685.309
EXPINT6Add an experimental value for each q value=524.694
EXPINT7Add an experimental value for each q value=407.433
EXPINT8Add an experimental value for each q value=323.015
EXPINT9Add an experimental value for each q value=261.99
EXPINT10Add an experimental value for each q value=217.205
EXPINT11Add an experimental value for each q value=183.73
EXPINT12Add an experimental value for each q value=158.26
EXPINT13Add an experimental value for each q value=138.495
EXPINT14Add an experimental value for each q value=122.736
EXPINT15Add an experimental value for each q value=109.728
EXPINT16Add an experimental value for each q value=98.6766
EXPINT17Add an experimental value for each q value=89.2737
EXPINT18Add an experimental value for each q value=81.5691
EXPINT19Add an experimental value for each q value=75.5662
... SAXS


#lsaxs: STATS ARG=(test2\.q_.*) PARARG=(test2\.exp_.*)

The SAXS action with label test2 calculates the following quantities:
 Quantity   
 Description  
test2.score
the Metainference score
test2.sigma
uncertainty parameter
test2.sigmaMean
uncertainty in the mean estimate
test2.neff
effective number of replicas
test2.acceptSigma
MC acceptance for sigma values
test2.q
The # SAXS of qMETAINFERENCECalculates the Metainference energy for a set of experimental data. More details ...
SCALEDATA Set to TRUE if you want to sample a scaling factor common to all values and replicas
#NOISETYPE=MOUTLIERS
NOISETYPE functional form of the noise (GAUSS,MGAUSS,OUTLIERS,MOUTLIERS,GENERIC)=MGAUSS
AVERAGINGStride for calculation of averaged weights and sigma_mean=200
#ARG=(test2\.q_.*),bias.bias REWEIGHT PARARG=(test2\.exp_.*)
SCALE_PRIOR either FLAT or GAUSSIAN=FLAT
#SCALE0=1.00 SCALE_MIN=0.995 SCALE_MAX=1.005 DSCALE=0.001
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=2.0 DSCALEmaximum MC move of the scaling factor=0.001
SIGMA0 initial value of the uncertainty parameter=0.1 SIGMA_MIN minimum value of the uncertainty parameter=0. SIGMA_MAX maximum value of the uncertainty parameter=30 DSIGMAmaximum MC move of the uncertainty parameter=0.1
ADDOFFSET Set to TRUE if you want to sample an offset common to all values and replicas
OFFSET_PRIOR either FLAT or GAUSSIAN=FLAT
#OFFSET0=-5 OFFSET_MIN=-6 OFFSET_MAX=4 DOFFSET=0.01
OFFSET0 initial value of the offset=-9 OFFSET_MINminimum value of the offset=-20 OFFSET_MAXmaximum value of the offset=20 DOFFSETmaximum MC move of the offset=0.01
OPTSIGMAMEAN Set to NONE/SEM to manually set sigma mean, or to estimate it on the fly=SEM
LABELa label for the action so that its output can be referenced in the input to other actions=bq
WRITE_STRIDE write the status to a file every N steps, this can be used for restart/continuation=10000
STRIDEthe frequency with which the forces due to the bias should be calculated=10
... METAINFERENCE

#ensaxs: ENSEMBLE ARG=(test2\.q_.*),bias.bias REWEIGHT
#statsq: STATS ARG=(ensaxs\.test2\.q_.*) PARARG=(test2\.exp_.*)

#bq: RESTRAINT ARG=statsq.corr AT=0 KAPPA=0 SLOPE=-1000000 STRIDE=2

The METAINFERENCE action with label bq calculates the following quantities:
 Quantity   
 Description  
bq.bias
the instantaneous value of the bias potential
bq.sigma
uncertainty parameter
bq.sigmaMean
uncertainty in the mean estimate
bq.neff
effective number of replicas
bq.acceptSigma
MC acceptance for sigma values
bq.acceptScale
MC acceptance for scale value
bq.scale
scale parameter
bq.offset
offset parameterFLUSHThis command instructs plumed to flush all the open files with a user specified frequency. More details STRIDEthe frequency with which all the open files should be flushed=1000
#PRINT FILE=q.dat ARG=statsq.*,lsaxs.* STRIDE=100
#PRINT ARG=(test2\.q_.*) FILE=CV.dat STRIDE=100
#PRINT FILE=ENSAXS ARG=(ensaxs\.test2\.q_.*) STRIDE=100
#PRINT FILE=RESTRAINTS ARG=bq.* STRIDE=100
#STRIDE=100 FILE=colvar
#PRINT ARG=rg,ab1,ab2,ab3,ab4,ab5,ab6,ab7,ab8,ab9,ab10,ab11