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
tested onv2.9
tested onmaster
#SETTINGS NREPLICAS=2
# M&M plumed input file

MOLINFO
This 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
STRUCTURE
a file in pdb format containing a reference structure
=master.pdb
WHOLEMOLECULES
This action is used to rebuild molecules that can become split by the periodic boundary conditions. More details
ENTITY0
the atoms that make up a molecule that you wish to align
=1-2016
protein-h:
GROUP
Define 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_FILE
the name of index file (gromacs syntax)
=index.ndx
NDX_GROUP
the name of the group to be imported (gromacs syntax) - first group found is used by default
=Protein-H solv:
EEFSOLV
Calculates EEF1 solvation free energy for a group of atoms. More details
ATOMS
The 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 Sbias:
BIASVALUE
Takes the value of one variable and use it as a bias More details
ARG
the input for this action is the scalar output from one or more other actions
=solv
PRINT
Print quantities to a file. More details
ARG
the input for this action is the scalar output from one or more other actions
=solv
FILE
the name of the file on which to output these quantities
=SOLV
bead1:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1,2,3,4,5,18,19
WEIGHTS
what weights should be used when calculating the center
=14,1,1,1,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead2:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=7,10,13,14
WEIGHTS
what weights should be used when calculating the center
=12,12,32,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead3:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=20,22,30,31
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead4:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=24,27,28,29
WEIGHTS
what weights should be used when calculating the center
=12,12,16,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead5:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=32,34,46,47
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead6:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=36,38,42
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead7:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=48,50,66,67
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead8:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=52,55,56,57
WEIGHTS
what weights should be used when calculating the center
=12,12,12,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead9:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=62,63,64,65
WEIGHTS
what weights should be used when calculating the center
=12,1,12,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead10:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=58,59,60,61
WEIGHTS
what weights should be used when calculating the center
=12,1,12,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead11:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=68,70,83,84
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead12:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=72,75,78,79
WEIGHTS
what weights should be used when calculating the center
=12,12,32,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead13:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=85,87,105,106
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead14:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=89,92,95
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead15:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=98,101,102,103,104
WEIGHTS
what weights should be used when calculating the center
=12,14,1,1,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead16:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=107,109,112,113
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead17:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=114,116,131,132
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead18:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=118,121,123,127
WEIGHTS
what weights should be used when calculating the center
=12,12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead19:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=133,135,142,143
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead20:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=137,140
WEIGHTS
what weights should be used when calculating the center
=12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead21:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=144,146,164,165
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead22:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=148,151,154
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead23:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=157,160,161,162,163
WEIGHTS
what weights should be used when calculating the center
=12,14,1,1,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead24:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=166,168,170,174,175
WEIGHTS
what weights should be used when calculating the center
=14,12,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead25:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=176,178,196,197
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead26:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=180,183,186
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead27:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=189,192,193,194,195
WEIGHTS
what weights should be used when calculating the center
=12,14,1,1,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead28:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=198,200,211,212
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead29:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=202,205,208,209,210
WEIGHTS
what weights should be used when calculating the center
=12,12,12,16,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead30:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=213,215,218,219
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead31:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=220,222,234,235
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead32:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=224,226,230
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead33:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=236,238,250,251
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead34:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=240,242,246
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead35:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=252,254,256,260,261
WEIGHTS
what weights should be used when calculating the center
=14,12,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead36:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=262,264,266,270,271
WEIGHTS
what weights should be used when calculating the center
=14,12,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead37:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=272,274,276,280,281
WEIGHTS
what weights should be used when calculating the center
=14,12,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead38:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=282,284,295,296
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead39:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=286,289,292,293,294
WEIGHTS
what weights should be used when calculating the center
=12,12,12,16,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead40:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=297,299,317,318
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead41:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=301,304,307
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead42:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=310,313,314,315,316
WEIGHTS
what weights should be used when calculating the center
=12,14,1,1,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead43:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=319,321,331,332
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead44:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=323,325,326,327
WEIGHTS
what weights should be used when calculating the center
=12,16,1,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead45:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=333,335,353,354
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead46:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=337,340,343
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead47:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=346,349,350,351,352
WEIGHTS
what weights should be used when calculating the center
=12,14,1,1,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead48:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=355,357,370,371
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead49:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=359,362,365,366,367
WEIGHTS
what weights should be used when calculating the center
=12,12,12,16,14
NOPBC
ignore the periodic boundary conditions when calculating distances
bead50:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=372,374,377,378
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead51:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=379,381,393,394
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead52:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=383,385,389
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead53:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=395,397,399,403,404
WEIGHTS
what weights should be used when calculating the center
=14,12,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead54:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=405,407,418,419
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead55:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=409,412,415,416,417
WEIGHTS
what weights should be used when calculating the center
=12,12,12,16,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead56:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=420,422,424,428,429
WEIGHTS
what weights should be used when calculating the center
=14,12,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead57:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=430,432,434,438,439
WEIGHTS
what weights should be used when calculating the center
=14,12,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead58:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=440,442,445,446
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead59:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=447,449,467,468
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead60:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=451,454,457
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead61:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=460,463,464,465,466
WEIGHTS
what weights should be used when calculating the center
=12,14,1,1,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead62:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=469,471,481,482
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead63:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=473,475,476,477
WEIGHTS
what weights should be used when calculating the center
=12,16,1,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead64:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=483,485,503,504
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead65:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=487,490,493
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead66:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=496,499,500,501,502
WEIGHTS
what weights should be used when calculating the center
=12,14,1,1,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead67:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=505,507,518,519
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead68:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=509,512,515,516,517
WEIGHTS
what weights should be used when calculating the center
=12,12,12,16,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead69:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=520,522,525,526
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead70:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=527,529,541,542
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead71:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=531,533,537
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead72:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=543,545,560,561
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead73:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=547,550,552,556
WEIGHTS
what weights should be used when calculating the center
=12,12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead74:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=562,564,581,582
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead75:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=566,569,570,571
WEIGHTS
what weights should be used when calculating the center
=12,12,12,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead76:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=577,578,579,580
WEIGHTS
what weights should be used when calculating the center
=12,1,12,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead77:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=572,573,574,575,576
WEIGHTS
what weights should be used when calculating the center
=12,1,12,16,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead78:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=583,585,597,598
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead79:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=587,589,593
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead80:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=599,601,604,605
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead81:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=606,608,615,616
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead82:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=610,613
WEIGHTS
what weights should be used when calculating the center
=12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead83:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=617,619,637,638
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead84:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=621,624,627
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead85:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=630,633,634,635,636
WEIGHTS
what weights should be used when calculating the center
=12,14,1,1,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead86:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=639,641,651,652
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead87:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=643,645,646,647
WEIGHTS
what weights should be used when calculating the center
=12,16,1,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead88:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=653,655,673,674
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead89:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=657,660,663
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead90:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=666,669,670,671,672
WEIGHTS
what weights should be used when calculating the center
=12,14,1,1,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead91:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=675,677,688,689
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead92:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=679,682,685,686,687
WEIGHTS
what weights should be used when calculating the center
=12,12,12,16,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead93:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=690,692,695,696
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead94:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=697,699,711,712
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead95:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=701,703,707
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead96:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=713,715,727,728
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead97:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=717,719,723
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead98:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=729,731,744,745
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead99:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=733,737
WEIGHTS
what weights should be used when calculating the center
=12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead100:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=740,741,742,743
WEIGHTS
what weights should be used when calculating the center
=14,1,12,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead101:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=736,738,739
WEIGHTS
what weights should be used when calculating the center
=14,12,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead102:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=746,748,751,752
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead103:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=753,755,767,768
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead104:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=757,759,763
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead105:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=769,771,773,777,778
WEIGHTS
what weights should be used when calculating the center
=14,12,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead106:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=779,781,791,792
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead107:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=783,785,786,787
WEIGHTS
what weights should be used when calculating the center
=12,16,1,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead108:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=793,795,807,808
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead109:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=797,799,803
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead110:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=809,811,813,817,818
WEIGHTS
what weights should be used when calculating the center
=14,12,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead111:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=819,821,832,833
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead112:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=823,826,829,830,831
WEIGHTS
what weights should be used when calculating the center
=12,12,12,16,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead113:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=834,836,854,855
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead114:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=838,841,844
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead115:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=847,850,851,852,853
WEIGHTS
what weights should be used when calculating the center
=12,14,1,1,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead116:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=856,858,868,869
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead117:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=860,862,863,864
WEIGHTS
what weights should be used when calculating the center
=12,16,1,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead118:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=870,872,890,891
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead119:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=874,877,880
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead120:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=883,886,887,888,889
WEIGHTS
what weights should be used when calculating the center
=12,14,1,1,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead121:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=892,894,905,906
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead122:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=896,899,902,903,904
WEIGHTS
what weights should be used when calculating the center
=12,12,12,16,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead123:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=907,909,922,923
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead124:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=911,914,917,918,919
WEIGHTS
what weights should be used when calculating the center
=12,12,12,16,14
NOPBC
ignore the periodic boundary conditions when calculating distances
bead125:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=924,926,938,939
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead126:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=928,930,934
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead127:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=940,942,952,953
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead128:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=944,946,947,948
WEIGHTS
what weights should be used when calculating the center
=12,16,1,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead129:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=954,956,966,967
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead130:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=958,961,962,963
WEIGHTS
what weights should be used when calculating the center
=12,12,16,14
NOPBC
ignore the periodic boundary conditions when calculating distances
bead131:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=968,970,982,983
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead132:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=972,974,978
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead133:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=984,986,989,990
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead134:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=991,993,996,997
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead135:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=998,1000,1002,1006,1007
WEIGHTS
what weights should be used when calculating the center
=14,12,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead136:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1008,1010,1022,1023
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead137:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1012,1014,1018
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead138:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1024,1026,1038,1039
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead139:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1028,1030,1034
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead140:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1040,1042,1052,1053
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead141:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1044,1046,1047,1048
WEIGHTS
what weights should be used when calculating the center
=12,16,1,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead142:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1054,1056,1059,1060
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead143:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1061,1063,1075,1076
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead144:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1065,1067,1071
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead145:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1077,1079,1089,1090
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead146:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1081,1083,1084,1085
WEIGHTS
what weights should be used when calculating the center
=12,16,1,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead147:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1091,1093,1095,1099,1100
WEIGHTS
what weights should be used when calculating the center
=14,12,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead148:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1101,1103,1115,1116
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead149:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1105,1107,1111
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead150:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1117,1119,1121,1125,1126
WEIGHTS
what weights should be used when calculating the center
=14,12,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead151:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1127,1129,1142,1143
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead152:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1131,1134,1137,1138,1139
WEIGHTS
what weights should be used when calculating the center
=12,12,12,16,14
NOPBC
ignore the periodic boundary conditions when calculating distances
bead153:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1144,1146,1164,1165
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead154:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1148,1151,1154
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead155:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1157,1160,1161,1162,1163
WEIGHTS
what weights should be used when calculating the center
=12,14,1,1,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead156:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1166,1168,1178,1179
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead157:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1170,1172,1173,1174
WEIGHTS
what weights should be used when calculating the center
=12,16,1,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead158:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1180,1182,1194,1195
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead159:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1184,1186,1190
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead160:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1196,1198,1209,1210
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead161:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1200,1203,1206,1207,1208
WEIGHTS
what weights should be used when calculating the center
=12,12,12,16,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead162:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1211,1213,1216,1217
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead163:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1218,1220,1222,1226,1227
WEIGHTS
what weights should be used when calculating the center
=14,12,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead164:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1228,1230,1233,1234
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead165:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1235,1237,1244,1245
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead166:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1239,1242
WEIGHTS
what weights should be used when calculating the center
=12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead167:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1246,1248,1263,1264
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead168:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1250,1252,1256,1259
WEIGHTS
what weights should be used when calculating the center
=12,12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead169:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1265,1267,1269,1273,1274
WEIGHTS
what weights should be used when calculating the center
=14,12,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead170:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1275,1277,1279,1283,1284
WEIGHTS
what weights should be used when calculating the center
=14,12,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead171:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1285,1287,1289,1293,1294
WEIGHTS
what weights should be used when calculating the center
=14,12,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead172:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1295,1297,1307,1308
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead173:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1299,1301,1302,1303
WEIGHTS
what weights should be used when calculating the center
=12,16,1,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead174:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1309,1311,1314,1315
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead175:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1316,1318,1334,1335
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead176:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1320,1323,1324,1325
WEIGHTS
what weights should be used when calculating the center
=12,12,12,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead177:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1330,1331,1332,1333
WEIGHTS
what weights should be used when calculating the center
=12,1,12,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead178:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1326,1327,1328,1329
WEIGHTS
what weights should be used when calculating the center
=12,1,12,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead179:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1336,1338,1350,1351
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead180:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1340,1342,1346
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead181:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1352,1354,1372,1373
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead182:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1356,1359,1362
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead183:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1365,1368,1369,1370,1371
WEIGHTS
what weights should be used when calculating the center
=12,14,1,1,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead184:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1374,1376,1394,1395
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead185:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1378,1381,1384
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead186:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1387,1390,1391,1392,1393
WEIGHTS
what weights should be used when calculating the center
=12,14,1,1,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead187:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1396,1398,1406,1407
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead188:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1400,1403,1404,1405
WEIGHTS
what weights should be used when calculating the center
=12,12,16,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead189:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1408,1410,1423,1424
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead190:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1412,1415,1418,1419,1420
WEIGHTS
what weights should be used when calculating the center
=12,12,12,16,14
NOPBC
ignore the periodic boundary conditions when calculating distances
bead191:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1425,1427,1442,1443
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead192:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1429,1432,1434,1438
WEIGHTS
what weights should be used when calculating the center
=12,12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead193:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1444,1446,1449,1450
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead194:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1451,1453,1471,1472
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead195:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1455,1458,1461
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead196:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1464,1467,1468,1469,1470
WEIGHTS
what weights should be used when calculating the center
=12,14,1,1,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead197:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1473,1475,1485,1486
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead198:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1477,1480,1481,1482
WEIGHTS
what weights should be used when calculating the center
=12,12,16,14
NOPBC
ignore the periodic boundary conditions when calculating distances
bead199:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1487,1489,1500,1501
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead200:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1491,1494,1497,1498,1499
WEIGHTS
what weights should be used when calculating the center
=12,12,12,16,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead201:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1502,1504,1515,1516
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead202:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1506,1509,1512,1513,1514
WEIGHTS
what weights should be used when calculating the center
=12,12,12,16,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead203:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1517,1519,1522,1523
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead204:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1524,1526,1528,1532,1533
WEIGHTS
what weights should be used when calculating the center
=14,12,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead205:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1534,1538,1546,1547
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead206:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1535,1540,1543
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead207:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1548,1550,1563,1564
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead208:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1552,1555,1558,1559,1560
WEIGHTS
what weights should be used when calculating the center
=12,12,12,16,14
NOPBC
ignore the periodic boundary conditions when calculating distances
bead209:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1565,1567,1578,1579
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead210:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1569,1572,1575,1576,1577
WEIGHTS
what weights should be used when calculating the center
=12,12,12,16,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead211:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1580,1582,1585,1586
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead212:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1587,1589,1604,1605
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead213:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1591,1593,1597,1600
WEIGHTS
what weights should be used when calculating the center
=12,12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead214:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1606,1608,1623,1624
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead215:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1610,1613,1615,1619
WEIGHTS
what weights should be used when calculating the center
=12,12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead216:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1625,1627,1638,1639
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead217:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1629,1632,1635,1636,1637
WEIGHTS
what weights should be used when calculating the center
=12,12,12,16,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead218:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1640,1642,1650,1651
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead219:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1644,1647,1648,1649
WEIGHTS
what weights should be used when calculating the center
=12,12,16,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead220:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1652,1654,1667,1668
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead221:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1656,1659,1662,1663
WEIGHTS
what weights should be used when calculating the center
=12,12,32,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead222:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1669,1673,1681,1682
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead223:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1670,1675,1678
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead224:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1683,1685,1697,1698
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead225:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1687,1689,1693
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead226:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1699,1701,1709,1710
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead227:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1703,1706,1707,1708
WEIGHTS
what weights should be used when calculating the center
=12,12,16,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead228:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1711,1715,1723,1724
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead229:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1712,1717,1720
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead230:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1725,1727,1735,1736
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead231:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1729,1732,1733,1734
WEIGHTS
what weights should be used when calculating the center
=12,12,16,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead232:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1737,1739,1749,1750
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead233:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1741,1744,1745,1746
WEIGHTS
what weights should be used when calculating the center
=12,12,16,14
NOPBC
ignore the periodic boundary conditions when calculating distances
bead234:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1751,1753,1764,1765
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead235:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1755,1758,1761,1762,1763
WEIGHTS
what weights should be used when calculating the center
=12,12,12,16,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead236:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1766,1768,1770,1774,1775
WEIGHTS
what weights should be used when calculating the center
=14,12,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead237:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1776,1778,1795,1796
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead238:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1780,1783,1784,1785
WEIGHTS
what weights should be used when calculating the center
=12,12,12,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead239:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1791,1792,1793,1794
WEIGHTS
what weights should be used when calculating the center
=12,1,12,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead240:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1786,1787,1788,1789,1790
WEIGHTS
what weights should be used when calculating the center
=12,1,12,16,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead241:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1797,1799,1810,1811
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead242:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1801,1804,1807,1808,1809
WEIGHTS
what weights should be used when calculating the center
=12,12,12,16,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead243:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1812,1814,1827,1828
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead244:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1816,1819,1822,1823
WEIGHTS
what weights should be used when calculating the center
=12,12,32,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead245:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1829,1833,1841,1842
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead246:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1830,1835,1838
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead247:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1843,1845,1852,1853
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead248:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1847,1850
WEIGHTS
what weights should be used when calculating the center
=12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead249:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1854,1856,1867,1868
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead250:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1858,1861,1864,1865,1866
WEIGHTS
what weights should be used when calculating the center
=12,12,12,16,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead251:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1869,1871,1882,1883
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead252:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1873,1876,1879,1880,1881
WEIGHTS
what weights should be used when calculating the center
=12,12,12,16,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead253:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1884,1886,1889,1890
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead254:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1891,1893,1910,1911
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead255:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1895,1898,1899,1900
WEIGHTS
what weights should be used when calculating the center
=12,12,12,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead256:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1906,1907,1908,1909
WEIGHTS
what weights should be used when calculating the center
=12,1,12,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead257:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1901,1902,1903,1904,1905
WEIGHTS
what weights should be used when calculating the center
=12,1,12,16,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead258:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1912,1914,1927,1928
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead259:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1916,1919,1922,1923,1924
WEIGHTS
what weights should be used when calculating the center
=12,12,12,16,14
NOPBC
ignore the periodic boundary conditions when calculating distances
bead260:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1929,1931,1939,1940
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead261:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1933,1936,1937,1938
WEIGHTS
what weights should be used when calculating the center
=12,12,16,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead262:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1941,1943,1960,1961
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead263:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1945,1948,1949,1950
WEIGHTS
what weights should be used when calculating the center
=12,12,12,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead264:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1956,1957,1958,1959
WEIGHTS
what weights should be used when calculating the center
=12,1,12,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead265:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1951,1952,1953,1954,1955
WEIGHTS
what weights should be used when calculating the center
=12,1,12,16,1
NOPBC
ignore the periodic boundary conditions when calculating distances
bead266:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1962,1964,1975,1976
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead267:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1966,1969,1972,1973,1974
WEIGHTS
what weights should be used when calculating the center
=12,12,12,16,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead268:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1977,1981,1989,1990
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead269:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1978,1983,1986
WEIGHTS
what weights should be used when calculating the center
=12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances
bead270:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1991,1993,2004,2005
WEIGHTS
what weights should be used when calculating the center
=14,12,12,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead271:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=1995,1998,2001,2002,2003
WEIGHTS
what weights should be used when calculating the center
=12,12,12,16,16
NOPBC
ignore the periodic boundary conditions when calculating distances
bead272:
CENTER
Calculate the center for a group of atoms, with arbitrary weights. More details
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=2006,2008,2010,2014
WEIGHTS
what weights should be used when calculating the center
=14,12,12,12
NOPBC
ignore the periodic boundary conditions when calculating distances

#MetaD CVs
ALPHARMSD
Probe the alpha helical content of a protein structure. More details
...
RESIDUES
this 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_THAN
calculate the number of a residue segments that are within a certain target distance of this secondary structure type
={RATIONAL R_0=0.08 NN=8 MM=12}
LABEL
a label for the action so that its output can be referenced in the input to other actions
=ab1 ... ALPHARMSD
ALPHARMSD
Probe the alpha helical content of a protein structure. More details
...
RESIDUES
this 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_THAN
calculate the number of a residue segments that are within a certain target distance of this secondary structure type
={RATIONAL R_0=0.08 NN=8 MM=12}
LABEL
a label for the action so that its output can be referenced in the input to other actions
=ab2 ... ALPHARMSD
ALPHARMSD
Probe the alpha helical content of a protein structure. More details
...
RESIDUES
this 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_THAN
calculate the number of a residue segments that are within a certain target distance of this secondary structure type
={RATIONAL R_0=0.08 NN=8 MM=12}
LABEL
a label for the action so that its output can be referenced in the input to other actions
=ab3 ... ALPHARMSD
ALPHARMSD
Probe the alpha helical content of a protein structure. More details
...
RESIDUES
this 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_THAN
calculate the number of a residue segments that are within a certain target distance of this secondary structure type
={RATIONAL R_0=0.08 NN=8 MM=12}
LABEL
a label for the action so that its output can be referenced in the input to other actions
=ab4 ... ALPHARMSD
ALPHARMSD
Probe the alpha helical content of a protein structure. More details
...
RESIDUES
this 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_THAN
calculate the number of a residue segments that are within a certain target distance of this secondary structure type
={RATIONAL R_0=0.08 NN=8 MM=12}
LABEL
a label for the action so that its output can be referenced in the input to other actions
=ab5 ... ALPHARMSD
ALPHARMSD
Probe the alpha helical content of a protein structure. More details
...
RESIDUES
this 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_THAN
calculate the number of a residue segments that are within a certain target distance of this secondary structure type
={RATIONAL R_0=0.08 NN=8 MM=12}
LABEL
a label for the action so that its output can be referenced in the input to other actions
=ab6 ... ALPHARMSD
ALPHARMSD
Probe the alpha helical content of a protein structure. More details
...
RESIDUES
this 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_THAN
calculate the number of a residue segments that are within a certain target distance of this secondary structure type
={RATIONAL R_0=0.08 NN=8 MM=12}
LABEL
a label for the action so that its output can be referenced in the input to other actions
=ab7 ... ALPHARMSD
ALPHARMSD
Probe the alpha helical content of a protein structure. More details
...
RESIDUES
this 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_THAN
calculate the number of a residue segments that are within a certain target distance of this secondary structure type
={RATIONAL R_0=0.08 NN=8 MM=12}
LABEL
a label for the action so that its output can be referenced in the input to other actions
=ab8 ... ALPHARMSD
ALPHARMSD
Probe the alpha helical content of a protein structure. More details
...
RESIDUES
this 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_THAN
calculate the number of a residue segments that are within a certain target distance of this secondary structure type
={RATIONAL R_0=0.08 NN=8 MM=12}
LABEL
a label for the action so that its output can be referenced in the input to other actions
=ab9 ... ALPHARMSD
ALPHARMSD
Probe the alpha helical content of a protein structure. More details
...
RESIDUES
this 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_THAN
calculate the number of a residue segments that are within a certain target distance of this secondary structure type
={RATIONAL R_0=0.08 NN=8 MM=12}
LABEL
a label for the action so that its output can be referenced in the input to other actions
=ab10 ... ALPHARMSD
ALPHARMSD
Probe the alpha helical content of a protein structure. More details
...
RESIDUES
this 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_THAN
calculate the number of a residue segments that are within a certain target distance of this secondary structure type
={RATIONAL R_0=0.08 NN=8 MM=12}
LABEL
a label for the action so that its output can be referenced in the input to other actions
=ab11 ... ALPHARMSD
#radius of gyration Calpha:
GROUP
Define 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_FILE
the name of index file (gromacs syntax)
=index.ndx
NDX_GROUP
the name of the group to be imported (gromacs syntax) - first group found is used by default
=C-alpha
GYRATION
Calculate 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
ATOMS
the group of atoms that you are calculating the Gyration Tensor for
=Calpha
LABEL
a 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

PBMETAD
Used to performed Parallel Bias metadynamics. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=bias
ARG
the input for this action is the scalar output from one or more other actions
=rg,ab1.lessthan,ab2.lessthan,ab3.lessthan,ab4.lessthan,ab5.lessthan,ab6.lessthan,ab7.lessthan,ab8.lessthan,ab9.lessthan,ab10.lessthan,ab11.lessthan
HEIGHT
the height of the Gaussian hills, one for all biases
=0.1
PACE
the frequency for hill addition, one for all biases
=200
BIASFACTOR
use 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_WSTRIDE
frequency 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
SIGMA
the 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_MIN
the lower bounds for the grid
=-10,-20,-20,-20,-20,-20,-20,-20,-20,-20,-20,-20
GRID_MAX
the upper bounds for the grid
=50,20,20,20,20,20,20,20,20,20,20,20
UPDATE_FROM
Only update this action from this time
=1 ... PBMETAD
# metainf
SAXS
Calculates SAXS intensity. More details
...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=test2
ATOMS
The 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
QVALUE1
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,
=0.01100010
QVALUE2
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,
=0.02127519
QVALUE3
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,
=0.03155028
QVALUE4
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,
=0.04182537
QVALUE5
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,
=0.05210046
QVALUE6
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,
=0.06237555
QVALUE7
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,
=0.07265064
QVALUE8
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,
=0.08292573
QVALUE9
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,
=0.09320082
QVALUE10
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,
=0.10347591
QVALUE11
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,
=0.11375100
QVALUE12
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,
=0.12402609
QVALUE13
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,
=0.13430118
QVALUE14
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,
=0.14457627
QVALUE15
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,
=0.15485136
QVALUE16
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,
=0.16512645
QVALUE17
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,
=0.17540154
QVALUE18
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,
=0.18567663
QVALUE19
Selected scattering lengths in inverse angstroms are given as QVALUE1, QVALUE2,
=0.19595172
EXPINT1
Add an experimental value for each q value
=1667.55
EXPINT2
Add an experimental value for each q value
=1439.16
EXPINT3
Add an experimental value for each q value
=1157.47
EXPINT4
Add an experimental value for each q value
=897.121
EXPINT5
Add an experimental value for each q value
=685.309
EXPINT6
Add an experimental value for each q value
=524.694
EXPINT7
Add an experimental value for each q value
=407.433
EXPINT8
Add an experimental value for each q value
=323.015
EXPINT9
Add an experimental value for each q value
=261.99
EXPINT10
Add an experimental value for each q value
=217.205
EXPINT11
Add an experimental value for each q value
=183.73
EXPINT12
Add an experimental value for each q value
=158.26
EXPINT13
Add an experimental value for each q value
=138.495
EXPINT14
Add an experimental value for each q value
=122.736
EXPINT15
Add an experimental value for each q value
=109.728
EXPINT16
Add an experimental value for each q value
=98.6766
EXPINT17
Add an experimental value for each q value
=89.2737
EXPINT18
Add an experimental value for each q value
=81.5691
EXPINT19
Add an experimental value for each q value
=75.5662 ... SAXS
#lsaxs: STATS ARG=(test2\.q_.*) PARARG=(test2\.exp_.*)
METAINFERENCE
Calculates 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
AVERAGING
Stride 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_MIN
minimum value of the scaling factor
=0.5
SCALE_MAX
maximum value of the scaling factor
=2.0
DSCALE
maximum 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
DSIGMA
maximum 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_MIN
minimum value of the offset
=-20
OFFSET_MAX
maximum value of the offset
=20
DOFFSET
maximum 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
LABEL
a 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
STRIDE
the 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
FLUSH
This command instructs plumed to flush all the open files with a user specified frequency. More details
STRIDE
the 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