Project ID: plumID:23.009
Source: chignolin/training/flooding/Contact_CV/template/plumed.dat
Originally used with PLUMED version: 2.9
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
# vim: ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details.
MOLINFOThis command is used to provide information on the molecules that are present in your system. More details MOLTYPE what kind of molecule is contained in the pdb file - usually not needed since protein/RNA/DNA are compatible=protein STRUCTUREa file in pdb format containing a reference structure=chignolin-ref.pdb
The MOLINFO action with label calculates somethingWHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More details ENTITY0the atoms that make up a molecule that you wish to align=1-166
PROTEINThe GROUP action with label PROTEIN calculates the following quantities: Quantity | Type | Description |
PROTEIN | atoms | indices of atoms specified in GROUP |
: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=1-166
CAThe GROUP action with label CA calculates the following quantities: Quantity | Type | Description |
CA | atoms | indices of atoms specified in GROUP |
: GROUPDefine a group of atoms so that a particular list of atoms can be referenced with a single label in definitions of CVs or virtual atoms. More details ATOMSthe numerical indexes for the set of atoms in the group=5,26,47,61,73,88,102,109,123,147
rmsd_caThe RMSD action with label rmsd_ca calculates the following quantities: Quantity | Type | Description |
rmsd_ca | scalar | the RMSD between the instantaneous structure and the reference structure that was input |
: RMSDCalculate the RMSD with respect to a reference structure. This action has hidden defaults. More details REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV=chignolin-ca.pdb TYPE the manner in which RMSD alignment is performed=OPTIMAL
rmsd_ca: RMSDCalculate the RMSD with respect to a reference structure. This action uses the defaults shown here. More details REFERENCEa file in pdb format containing the reference structure and the atoms involved in the CV=chignolin-ca.pdb TYPE the manner in which RMSD alignment is performed=OPTIMAL NUMBER if there are multiple structures in the pdb file you can specify that you want the RMSD from a specific structure by specifying its place in the file here=0
endThe DISTANCE action with label end calculates the following quantities: Quantity | Type | Description |
end | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,147
hbondsThe CONTACTMAP action with label hbonds calculates the following quantities: Quantity | Type | Description |
hbonds | scalar | the sum of all the switching function on all the distances |
: CONTACTMAPCalculate the distances between a number of pairs of atoms and transform each distance by a switching function. More details ATOMS1the atoms involved in each of the contacts you wish to calculate=23,145 ATOMS2the atoms involved in each of the contacts you wish to calculate=45,120 ATOMS3the atoms involved in each of the contacts you wish to calculate=56,100 ATOMS4the atoms involved in each of the contacts you wish to calculate=56,107 SWITCHThe switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.4 NN=6 MM=8} SUM calculate the sum of all the contacts in the input
eneThe ENERGY action with label ene calculates the following quantities: Quantity | Type | Description |
ene | scalar | the internal energy |
: ENERGYCalculate the total potential energy of the simulation box. More details
INCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included file FILEfile to be included=plumed-descriptors.dat
# INCLUDE FILE=plumed-descriptors.dat
# vim: ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details.
The INCLUDE action with label plumed-descriptors.dat calculates somethingdd_1-54The DISTANCE action with label dd_1-54 calculates the following quantities: Quantity | Type | Description |
dd_1-54 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,54
dd_1-152The DISTANCE action with label dd_1-152 calculates the following quantities: Quantity | Type | Description |
dd_1-152 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=1,152
dd_5-7The DISTANCE action with label dd_5-7 calculates the following quantities: Quantity | Type | Description |
dd_5-7 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,7
dd_5-32The DISTANCE action with label dd_5-32 calculates the following quantities: Quantity | Type | Description |
dd_5-32 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,32
dd_5-52The DISTANCE action with label dd_5-52 calculates the following quantities: Quantity | Type | Description |
dd_5-52 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,52
dd_5-81The DISTANCE action with label dd_5-81 calculates the following quantities: Quantity | Type | Description |
dd_5-81 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,81
dd_5-121The DISTANCE action with label dd_5-121 calculates the following quantities: Quantity | Type | Description |
dd_5-121 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,121
dd_5-147The DISTANCE action with label dd_5-147 calculates the following quantities: Quantity | Type | Description |
dd_5-147 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,147
dd_5-158The DISTANCE action with label dd_5-158 calculates the following quantities: Quantity | Type | Description |
dd_5-158 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=5,158
dd_7-54The DISTANCE action with label dd_7-54 calculates the following quantities: Quantity | Type | Description |
dd_7-54 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7,54
dd_7-81The DISTANCE action with label dd_7-81 calculates the following quantities: Quantity | Type | Description |
dd_7-81 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7,81
dd_7-82The DISTANCE action with label dd_7-82 calculates the following quantities: Quantity | Type | Description |
dd_7-82 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7,82
dd_7-145The DISTANCE action with label dd_7-145 calculates the following quantities: Quantity | Type | Description |
dd_7-145 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7,145
dd_7-158The DISTANCE action with label dd_7-158 calculates the following quantities: Quantity | Type | Description |
dd_7-158 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=7,158
dd_10-52The DISTANCE action with label dd_10-52 calculates the following quantities: Quantity | Type | Description |
dd_10-52 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=10,52
dd_10-53The DISTANCE action with label dd_10-53 calculates the following quantities: Quantity | Type | Description |
dd_10-53 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=10,53
dd_10-135The DISTANCE action with label dd_10-135 calculates the following quantities: Quantity | Type | Description |
dd_10-135 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=10,135
dd_10-147The DISTANCE action with label dd_10-147 calculates the following quantities: Quantity | Type | Description |
dd_10-147 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=10,147
dd_11-22The DISTANCE action with label dd_11-22 calculates the following quantities: Quantity | Type | Description |
dd_11-22 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=11,22
dd_11-23The DISTANCE action with label dd_11-23 calculates the following quantities: Quantity | Type | Description |
dd_11-23 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=11,23
dd_11-54The DISTANCE action with label dd_11-54 calculates the following quantities: Quantity | Type | Description |
dd_11-54 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=11,54
dd_11-164The DISTANCE action with label dd_11-164 calculates the following quantities: Quantity | Type | Description |
dd_11-164 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=11,164
dd_11-165The DISTANCE action with label dd_11-165 calculates the following quantities: Quantity | Type | Description |
dd_11-165 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=11,165
dd_13-32The DISTANCE action with label dd_13-32 calculates the following quantities: Quantity | Type | Description |
dd_13-32 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=13,32
dd_13-54The DISTANCE action with label dd_13-54 calculates the following quantities: Quantity | Type | Description |
dd_13-54 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=13,54
dd_13-135The DISTANCE action with label dd_13-135 calculates the following quantities: Quantity | Type | Description |
dd_13-135 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=13,135
dd_15-18The DISTANCE action with label dd_15-18 calculates the following quantities: Quantity | Type | Description |
dd_15-18 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=15,18
dd_16-49The DISTANCE action with label dd_16-49 calculates the following quantities: Quantity | Type | Description |
dd_16-49 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=16,49
dd_18-164The DISTANCE action with label dd_18-164 calculates the following quantities: Quantity | Type | Description |
dd_18-164 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=18,164
dd_18-165The DISTANCE action with label dd_18-165 calculates the following quantities: Quantity | Type | Description |
dd_18-165 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=18,165
dd_20-22The DISTANCE action with label dd_20-22 calculates the following quantities: Quantity | Type | Description |
dd_20-22 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=20,22
dd_20-23The DISTANCE action with label dd_20-23 calculates the following quantities: Quantity | Type | Description |
dd_20-23 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=20,23
dd_20-32The DISTANCE action with label dd_20-32 calculates the following quantities: Quantity | Type | Description |
dd_20-32 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=20,32
dd_20-57The DISTANCE action with label dd_20-57 calculates the following quantities: Quantity | Type | Description |
dd_20-57 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=20,57
dd_20-99The DISTANCE action with label dd_20-99 calculates the following quantities: Quantity | Type | Description |
dd_20-99 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=20,99
dd_20-120The DISTANCE action with label dd_20-120 calculates the following quantities: Quantity | Type | Description |
dd_20-120 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=20,120
dd_20-131The DISTANCE action with label dd_20-131 calculates the following quantities: Quantity | Type | Description |
dd_20-131 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=20,131
dd_20-158The DISTANCE action with label dd_20-158 calculates the following quantities: Quantity | Type | Description |
dd_20-158 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=20,158
dd_20-165The DISTANCE action with label dd_20-165 calculates the following quantities: Quantity | Type | Description |
dd_20-165 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=20,165
dd_22-28The DISTANCE action with label dd_22-28 calculates the following quantities: Quantity | Type | Description |
dd_22-28 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=22,28
dd_22-53The DISTANCE action with label dd_22-53 calculates the following quantities: Quantity | Type | Description |
dd_22-53 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=22,53
dd_22-164The DISTANCE action with label dd_22-164 calculates the following quantities: Quantity | Type | Description |
dd_22-164 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=22,164
dd_23-54The DISTANCE action with label dd_23-54 calculates the following quantities: Quantity | Type | Description |
dd_23-54 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=23,54
dd_23-85The DISTANCE action with label dd_23-85 calculates the following quantities: Quantity | Type | Description |
dd_23-85 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=23,85
dd_23-92The DISTANCE action with label dd_23-92 calculates the following quantities: Quantity | Type | Description |
dd_23-92 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=23,92
dd_23-106The DISTANCE action with label dd_23-106 calculates the following quantities: Quantity | Type | Description |
dd_23-106 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=23,106
dd_23-145The DISTANCE action with label dd_23-145 calculates the following quantities: Quantity | Type | Description |
dd_23-145 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=23,145
dd_23-160The DISTANCE action with label dd_23-160 calculates the following quantities: Quantity | Type | Description |
dd_23-160 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=23,160
dd_23-164The DISTANCE action with label dd_23-164 calculates the following quantities: Quantity | Type | Description |
dd_23-164 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=23,164
dd_26-32The DISTANCE action with label dd_26-32 calculates the following quantities: Quantity | Type | Description |
dd_26-32 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=26,32
dd_26-55The DISTANCE action with label dd_26-55 calculates the following quantities: Quantity | Type | Description |
dd_26-55 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=26,55
dd_26-109The DISTANCE action with label dd_26-109 calculates the following quantities: Quantity | Type | Description |
dd_26-109 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=26,109
dd_26-139The DISTANCE action with label dd_26-139 calculates the following quantities: Quantity | Type | Description |
dd_26-139 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=26,139
dd_26-166The DISTANCE action with label dd_26-166 calculates the following quantities: Quantity | Type | Description |
dd_26-166 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=26,166
dd_28-125The DISTANCE action with label dd_28-125 calculates the following quantities: Quantity | Type | Description |
dd_28-125 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=28,125
dd_31-58The DISTANCE action with label dd_31-58 calculates the following quantities: Quantity | Type | Description |
dd_31-58 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=31,58
dd_31-63The DISTANCE action with label dd_31-63 calculates the following quantities: Quantity | Type | Description |
dd_31-63 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=31,63
dd_31-100The DISTANCE action with label dd_31-100 calculates the following quantities: Quantity | Type | Description |
dd_31-100 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=31,100
dd_31-115The DISTANCE action with label dd_31-115 calculates the following quantities: Quantity | Type | Description |
dd_31-115 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=31,115
dd_31-144The DISTANCE action with label dd_31-144 calculates the following quantities: Quantity | Type | Description |
dd_31-144 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=31,144
dd_32-36The DISTANCE action with label dd_32-36 calculates the following quantities: Quantity | Type | Description |
dd_32-36 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=32,36
dd_32-63The DISTANCE action with label dd_32-63 calculates the following quantities: Quantity | Type | Description |
dd_32-63 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=32,63
dd_32-66The DISTANCE action with label dd_32-66 calculates the following quantities: Quantity | Type | Description |
dd_32-66 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=32,66
dd_32-69The DISTANCE action with label dd_32-69 calculates the following quantities: Quantity | Type | Description |
dd_32-69 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=32,69
dd_34-105The DISTANCE action with label dd_34-105 calculates the following quantities: Quantity | Type | Description |
dd_34-105 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=34,105
dd_34-128The DISTANCE action with label dd_34-128 calculates the following quantities: Quantity | Type | Description |
dd_34-128 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=34,128
dd_36-70The DISTANCE action with label dd_36-70 calculates the following quantities: Quantity | Type | Description |
dd_36-70 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=36,70
dd_36-102The DISTANCE action with label dd_36-102 calculates the following quantities: Quantity | Type | Description |
dd_36-102 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=36,102
dd_36-105The DISTANCE action with label dd_36-105 calculates the following quantities: Quantity | Type | Description |
dd_36-105 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=36,105
dd_36-131The DISTANCE action with label dd_36-131 calculates the following quantities: Quantity | Type | Description |
dd_36-131 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=36,131
dd_36-133The DISTANCE action with label dd_36-133 calculates the following quantities: Quantity | Type | Description |
dd_36-133 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=36,133
dd_36-137The DISTANCE action with label dd_36-137 calculates the following quantities: Quantity | Type | Description |
dd_36-137 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=36,137
dd_36-144The DISTANCE action with label dd_36-144 calculates the following quantities: Quantity | Type | Description |
dd_36-144 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=36,144
dd_37-66The DISTANCE action with label dd_37-66 calculates the following quantities: Quantity | Type | Description |
dd_37-66 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=37,66
dd_37-69The DISTANCE action with label dd_37-69 calculates the following quantities: Quantity | Type | Description |
dd_37-69 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=37,69
dd_37-109The DISTANCE action with label dd_37-109 calculates the following quantities: Quantity | Type | Description |
dd_37-109 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=37,109
dd_39-83The DISTANCE action with label dd_39-83 calculates the following quantities: Quantity | Type | Description |
dd_39-83 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=39,83
dd_39-137The DISTANCE action with label dd_39-137 calculates the following quantities: Quantity | Type | Description |
dd_39-137 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=39,137
dd_41-63The DISTANCE action with label dd_41-63 calculates the following quantities: Quantity | Type | Description |
dd_41-63 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=41,63
dd_41-141The DISTANCE action with label dd_41-141 calculates the following quantities: Quantity | Type | Description |
dd_41-141 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=41,141
dd_41-144The DISTANCE action with label dd_41-144 calculates the following quantities: Quantity | Type | Description |
dd_41-144 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=41,144
dd_43-100The DISTANCE action with label dd_43-100 calculates the following quantities: Quantity | Type | Description |
dd_43-100 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=43,100
dd_43-105The DISTANCE action with label dd_43-105 calculates the following quantities: Quantity | Type | Description |
dd_43-105 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=43,105
dd_43-120The DISTANCE action with label dd_43-120 calculates the following quantities: Quantity | Type | Description |
dd_43-120 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=43,120
dd_44-120The DISTANCE action with label dd_44-120 calculates the following quantities: Quantity | Type | Description |
dd_44-120 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=44,120
dd_44-152The DISTANCE action with label dd_44-152 calculates the following quantities: Quantity | Type | Description |
dd_44-152 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=44,152
dd_45-47The DISTANCE action with label dd_45-47 calculates the following quantities: Quantity | Type | Description |
dd_45-47 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=45,47
dd_45-54The DISTANCE action with label dd_45-54 calculates the following quantities: Quantity | Type | Description |
dd_45-54 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=45,54
dd_45-75The DISTANCE action with label dd_45-75 calculates the following quantities: Quantity | Type | Description |
dd_45-75 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=45,75
dd_45-147The DISTANCE action with label dd_45-147 calculates the following quantities: Quantity | Type | Description |
dd_45-147 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=45,147
dd_47-78The DISTANCE action with label dd_47-78 calculates the following quantities: Quantity | Type | Description |
dd_47-78 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=47,78
dd_49-54The DISTANCE action with label dd_49-54 calculates the following quantities: Quantity | Type | Description |
dd_49-54 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=49,54
dd_49-71The DISTANCE action with label dd_49-71 calculates the following quantities: Quantity | Type | Description |
dd_49-71 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=49,71
dd_49-111The DISTANCE action with label dd_49-111 calculates the following quantities: Quantity | Type | Description |
dd_49-111 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=49,111
dd_49-119The DISTANCE action with label dd_49-119 calculates the following quantities: Quantity | Type | Description |
dd_49-119 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=49,119
dd_52-57The DISTANCE action with label dd_52-57 calculates the following quantities: Quantity | Type | Description |
dd_52-57 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=52,57
dd_52-66The DISTANCE action with label dd_52-66 calculates the following quantities: Quantity | Type | Description |
dd_52-66 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=52,66
dd_52-71The DISTANCE action with label dd_52-71 calculates the following quantities: Quantity | Type | Description |
dd_52-71 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=52,71
dd_52-83The DISTANCE action with label dd_52-83 calculates the following quantities: Quantity | Type | Description |
dd_52-83 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=52,83
dd_52-86The DISTANCE action with label dd_52-86 calculates the following quantities: Quantity | Type | Description |
dd_52-86 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=52,86
dd_52-94The DISTANCE action with label dd_52-94 calculates the following quantities: Quantity | Type | Description |
dd_52-94 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=52,94
dd_52-144The DISTANCE action with label dd_52-144 calculates the following quantities: Quantity | Type | Description |
dd_52-144 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=52,144
dd_53-55The DISTANCE action with label dd_53-55 calculates the following quantities: Quantity | Type | Description |
dd_53-55 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=53,55
dd_53-63The DISTANCE action with label dd_53-63 calculates the following quantities: Quantity | Type | Description |
dd_53-63 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=53,63
dd_53-69The DISTANCE action with label dd_53-69 calculates the following quantities: Quantity | Type | Description |
dd_53-69 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=53,69
dd_53-73The DISTANCE action with label dd_53-73 calculates the following quantities: Quantity | Type | Description |
dd_53-73 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=53,73
dd_53-102The DISTANCE action with label dd_53-102 calculates the following quantities: Quantity | Type | Description |
dd_53-102 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=53,102
dd_54-66The DISTANCE action with label dd_54-66 calculates the following quantities: Quantity | Type | Description |
dd_54-66 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=54,66
dd_54-81The DISTANCE action with label dd_54-81 calculates the following quantities: Quantity | Type | Description |
dd_54-81 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=54,81
dd_54-85The DISTANCE action with label dd_54-85 calculates the following quantities: Quantity | Type | Description |
dd_54-85 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=54,85
dd_54-120The DISTANCE action with label dd_54-120 calculates the following quantities: Quantity | Type | Description |
dd_54-120 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=54,120
dd_55-56The DISTANCE action with label dd_55-56 calculates the following quantities: Quantity | Type | Description |
dd_55-56 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=55,56
dd_55-58The DISTANCE action with label dd_55-58 calculates the following quantities: Quantity | Type | Description |
dd_55-58 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=55,58
dd_55-69The DISTANCE action with label dd_55-69 calculates the following quantities: Quantity | Type | Description |
dd_55-69 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=55,69
dd_55-70The DISTANCE action with label dd_55-70 calculates the following quantities: Quantity | Type | Description |
dd_55-70 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=55,70
dd_56-82The DISTANCE action with label dd_56-82 calculates the following quantities: Quantity | Type | Description |
dd_56-82 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=56,82
dd_56-105The DISTANCE action with label dd_56-105 calculates the following quantities: Quantity | Type | Description |
dd_56-105 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=56,105
dd_57-69The DISTANCE action with label dd_57-69 calculates the following quantities: Quantity | Type | Description |
dd_57-69 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=57,69
dd_57-102The DISTANCE action with label dd_57-102 calculates the following quantities: Quantity | Type | Description |
dd_57-102 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=57,102
dd_58-94The DISTANCE action with label dd_58-94 calculates the following quantities: Quantity | Type | Description |
dd_58-94 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=58,94
dd_58-99The DISTANCE action with label dd_58-99 calculates the following quantities: Quantity | Type | Description |
dd_58-99 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=58,99
dd_61-70The DISTANCE action with label dd_61-70 calculates the following quantities: Quantity | Type | Description |
dd_61-70 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=61,70
dd_61-71The DISTANCE action with label dd_61-71 calculates the following quantities: Quantity | Type | Description |
dd_61-71 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=61,71
dd_61-100The DISTANCE action with label dd_61-100 calculates the following quantities: Quantity | Type | Description |
dd_61-100 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=61,100
dd_61-107The DISTANCE action with label dd_61-107 calculates the following quantities: Quantity | Type | Description |
dd_61-107 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=61,107
dd_63-70The DISTANCE action with label dd_63-70 calculates the following quantities: Quantity | Type | Description |
dd_63-70 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=63,70
dd_63-83The DISTANCE action with label dd_63-83 calculates the following quantities: Quantity | Type | Description |
dd_63-83 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=63,83
dd_63-90The DISTANCE action with label dd_63-90 calculates the following quantities: Quantity | Type | Description |
dd_63-90 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=63,90
dd_63-105The DISTANCE action with label dd_63-105 calculates the following quantities: Quantity | Type | Description |
dd_63-105 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=63,105
dd_63-107The DISTANCE action with label dd_63-107 calculates the following quantities: Quantity | Type | Description |
dd_63-107 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=63,107
dd_63-120The DISTANCE action with label dd_63-120 calculates the following quantities: Quantity | Type | Description |
dd_63-120 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=63,120
dd_66-78The DISTANCE action with label dd_66-78 calculates the following quantities: Quantity | Type | Description |
dd_66-78 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=66,78
dd_66-83The DISTANCE action with label dd_66-83 calculates the following quantities: Quantity | Type | Description |
dd_66-83 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=66,83
dd_66-100The DISTANCE action with label dd_66-100 calculates the following quantities: Quantity | Type | Description |
dd_66-100 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=66,100
dd_66-107The DISTANCE action with label dd_66-107 calculates the following quantities: Quantity | Type | Description |
dd_66-107 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=66,107
dd_70-78The DISTANCE action with label dd_70-78 calculates the following quantities: Quantity | Type | Description |
dd_70-78 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=70,78
dd_70-102The DISTANCE action with label dd_70-102 calculates the following quantities: Quantity | Type | Description |
dd_70-102 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=70,102
dd_71-75The DISTANCE action with label dd_71-75 calculates the following quantities: Quantity | Type | Description |
dd_71-75 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=71,75
dd_71-92The DISTANCE action with label dd_71-92 calculates the following quantities: Quantity | Type | Description |
dd_71-92 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=71,92
dd_71-100The DISTANCE action with label dd_71-100 calculates the following quantities: Quantity | Type | Description |
dd_71-100 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=71,100
dd_73-88The DISTANCE action with label dd_73-88 calculates the following quantities: Quantity | Type | Description |
dd_73-88 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=73,88
dd_78-99The DISTANCE action with label dd_78-99 calculates the following quantities: Quantity | Type | Description |
dd_78-99 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=78,99
dd_78-141The DISTANCE action with label dd_78-141 calculates the following quantities: Quantity | Type | Description |
dd_78-141 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=78,141
dd_81-92The DISTANCE action with label dd_81-92 calculates the following quantities: Quantity | Type | Description |
dd_81-92 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=81,92
dd_82-90The DISTANCE action with label dd_82-90 calculates the following quantities: Quantity | Type | Description |
dd_82-90 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=82,90
dd_82-92The DISTANCE action with label dd_82-92 calculates the following quantities: Quantity | Type | Description |
dd_82-92 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=82,92
dd_82-94The DISTANCE action with label dd_82-94 calculates the following quantities: Quantity | Type | Description |
dd_82-94 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=82,94
dd_82-137The DISTANCE action with label dd_82-137 calculates the following quantities: Quantity | Type | Description |
dd_82-137 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=82,137
dd_83-92The DISTANCE action with label dd_83-92 calculates the following quantities: Quantity | Type | Description |
dd_83-92 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=83,92
dd_84-86The DISTANCE action with label dd_84-86 calculates the following quantities: Quantity | Type | Description |
dd_84-86 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=84,86
dd_84-94The DISTANCE action with label dd_84-94 calculates the following quantities: Quantity | Type | Description |
dd_84-94 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=84,94
dd_84-106The DISTANCE action with label dd_84-106 calculates the following quantities: Quantity | Type | Description |
dd_84-106 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=84,106
dd_86-98The DISTANCE action with label dd_86-98 calculates the following quantities: Quantity | Type | Description |
dd_86-98 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=86,98
dd_86-100The DISTANCE action with label dd_86-100 calculates the following quantities: Quantity | Type | Description |
dd_86-100 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=86,100
dd_88-111The DISTANCE action with label dd_88-111 calculates the following quantities: Quantity | Type | Description |
dd_88-111 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=88,111
dd_88-113The DISTANCE action with label dd_88-113 calculates the following quantities: Quantity | Type | Description |
dd_88-113 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=88,113
dd_90-99The DISTANCE action with label dd_90-99 calculates the following quantities: Quantity | Type | Description |
dd_90-99 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=90,99
dd_90-107The DISTANCE action with label dd_90-107 calculates the following quantities: Quantity | Type | Description |
dd_90-107 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=90,107
dd_90-109The DISTANCE action with label dd_90-109 calculates the following quantities: Quantity | Type | Description |
dd_90-109 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=90,109
dd_90-121The DISTANCE action with label dd_90-121 calculates the following quantities: Quantity | Type | Description |
dd_90-121 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=90,121
dd_90-141The DISTANCE action with label dd_90-141 calculates the following quantities: Quantity | Type | Description |
dd_90-141 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=90,141
dd_90-153The DISTANCE action with label dd_90-153 calculates the following quantities: Quantity | Type | Description |
dd_90-153 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=90,153
dd_92-113The DISTANCE action with label dd_92-113 calculates the following quantities: Quantity | Type | Description |
dd_92-113 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=92,113
dd_92-119The DISTANCE action with label dd_92-119 calculates the following quantities: Quantity | Type | Description |
dd_92-119 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=92,119
dd_98-107The DISTANCE action with label dd_98-107 calculates the following quantities: Quantity | Type | Description |
dd_98-107 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=98,107
dd_100-113The DISTANCE action with label dd_100-113 calculates the following quantities: Quantity | Type | Description |
dd_100-113 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=100,113
dd_102-105The DISTANCE action with label dd_102-105 calculates the following quantities: Quantity | Type | Description |
dd_102-105 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=102,105
dd_102-139The DISTANCE action with label dd_102-139 calculates the following quantities: Quantity | Type | Description |
dd_102-139 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=102,139
dd_102-141The DISTANCE action with label dd_102-141 calculates the following quantities: Quantity | Type | Description |
dd_102-141 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=102,141
dd_105-111The DISTANCE action with label dd_105-111 calculates the following quantities: Quantity | Type | Description |
dd_105-111 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=105,111
dd_105-123The DISTANCE action with label dd_105-123 calculates the following quantities: Quantity | Type | Description |
dd_105-123 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=105,123
dd_106-109The DISTANCE action with label dd_106-109 calculates the following quantities: Quantity | Type | Description |
dd_106-109 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=106,109
dd_106-166The DISTANCE action with label dd_106-166 calculates the following quantities: Quantity | Type | Description |
dd_106-166 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=106,166
dd_107-139The DISTANCE action with label dd_107-139 calculates the following quantities: Quantity | Type | Description |
dd_107-139 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=107,139
dd_109-131The DISTANCE action with label dd_109-131 calculates the following quantities: Quantity | Type | Description |
dd_109-131 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=109,131
dd_113-115The DISTANCE action with label dd_113-115 calculates the following quantities: Quantity | Type | Description |
dd_113-115 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=113,115
dd_113-121The DISTANCE action with label dd_113-121 calculates the following quantities: Quantity | Type | Description |
dd_113-121 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=113,121
dd_113-129The DISTANCE action with label dd_113-129 calculates the following quantities: Quantity | Type | Description |
dd_113-129 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=113,129
dd_113-135The DISTANCE action with label dd_113-135 calculates the following quantities: Quantity | Type | Description |
dd_113-135 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=113,135
dd_113-141The DISTANCE action with label dd_113-141 calculates the following quantities: Quantity | Type | Description |
dd_113-141 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=113,141
dd_115-135The DISTANCE action with label dd_115-135 calculates the following quantities: Quantity | Type | Description |
dd_115-135 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=115,135
dd_119-145The DISTANCE action with label dd_119-145 calculates the following quantities: Quantity | Type | Description |
dd_119-145 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=119,145
dd_121-125The DISTANCE action with label dd_121-125 calculates the following quantities: Quantity | Type | Description |
dd_121-125 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=121,125
dd_121-145The DISTANCE action with label dd_121-145 calculates the following quantities: Quantity | Type | Description |
dd_121-145 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=121,145
dd_125-143The DISTANCE action with label dd_125-143 calculates the following quantities: Quantity | Type | Description |
dd_125-143 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=125,143
dd_125-160The DISTANCE action with label dd_125-160 calculates the following quantities: Quantity | Type | Description |
dd_125-160 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=125,160
dd_128-143The DISTANCE action with label dd_128-143 calculates the following quantities: Quantity | Type | Description |
dd_128-143 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=128,143
dd_128-164The DISTANCE action with label dd_128-164 calculates the following quantities: Quantity | Type | Description |
dd_128-164 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=128,164
dd_129-134The DISTANCE action with label dd_129-134 calculates the following quantities: Quantity | Type | Description |
dd_129-134 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=129,134
dd_129-152The DISTANCE action with label dd_129-152 calculates the following quantities: Quantity | Type | Description |
dd_129-152 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=129,152
dd_129-155The DISTANCE action with label dd_129-155 calculates the following quantities: Quantity | Type | Description |
dd_129-155 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=129,155
dd_129-160The DISTANCE action with label dd_129-160 calculates the following quantities: Quantity | Type | Description |
dd_129-160 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=129,160
dd_131-137The DISTANCE action with label dd_131-137 calculates the following quantities: Quantity | Type | Description |
dd_131-137 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=131,137
dd_131-149The DISTANCE action with label dd_131-149 calculates the following quantities: Quantity | Type | Description |
dd_131-149 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=131,149
dd_131-162The DISTANCE action with label dd_131-162 calculates the following quantities: Quantity | Type | Description |
dd_131-162 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=131,162
dd_133-137The DISTANCE action with label dd_133-137 calculates the following quantities: Quantity | Type | Description |
dd_133-137 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=133,137
dd_133-165The DISTANCE action with label dd_133-165 calculates the following quantities: Quantity | Type | Description |
dd_133-165 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=133,165
dd_135-139The DISTANCE action with label dd_135-139 calculates the following quantities: Quantity | Type | Description |
dd_135-139 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=135,139
dd_135-141The DISTANCE action with label dd_135-141 calculates the following quantities: Quantity | Type | Description |
dd_135-141 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=135,141
dd_135-153The DISTANCE action with label dd_135-153 calculates the following quantities: Quantity | Type | Description |
dd_135-153 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=135,153
dd_135-158The DISTANCE action with label dd_135-158 calculates the following quantities: Quantity | Type | Description |
dd_135-158 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=135,158
dd_135-166The DISTANCE action with label dd_135-166 calculates the following quantities: Quantity | Type | Description |
dd_135-166 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=135,166
dd_137-166The DISTANCE action with label dd_137-166 calculates the following quantities: Quantity | Type | Description |
dd_137-166 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=137,166
dd_139-165The DISTANCE action with label dd_139-165 calculates the following quantities: Quantity | Type | Description |
dd_139-165 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=139,165
dd_141-158The DISTANCE action with label dd_141-158 calculates the following quantities: Quantity | Type | Description |
dd_141-158 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=141,158
dd_144-153The DISTANCE action with label dd_144-153 calculates the following quantities: Quantity | Type | Description |
dd_144-153 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=144,153
dd_147-155The DISTANCE action with label dd_147-155 calculates the following quantities: Quantity | Type | Description |
dd_147-155 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=147,155
dd_149-164The DISTANCE action with label dd_149-164 calculates the following quantities: Quantity | Type | Description |
dd_149-164 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=149,164
dd_149-165The DISTANCE action with label dd_149-165 calculates the following quantities: Quantity | Type | Description |
dd_149-165 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=149,165
dd_153-160The DISTANCE action with label dd_153-160 calculates the following quantities: Quantity | Type | Description |
dd_153-160 | scalar | the DISTANCE between this pair of atoms |
: DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=153,160
# --- End of included input ---
deepLDAThe PYTORCH_MODEL action with label deepLDA calculates the following quantities: Quantity | Type | Description |
deepLDA.node-0 | scalar | Model outputs This is the 0th of these quantities |
: PYTORCH_MODELLoad a PyTorch model compiled with TorchScript. More details FILEFilename of the PyTorch compiled model=deep_lda.ptc ARGthe labels of the values from which the function is calculated=dd_1-54,dd_1-152,dd_5-7,dd_5-32,dd_5-52,dd_5-81,dd_5-121,dd_5-147,dd_5-158,dd_7-54,dd_7-81,dd_7-82,dd_7-145,dd_7-158,dd_10-52,dd_10-53,dd_10-135,dd_10-147,dd_11-22,dd_11-23,dd_11-54,dd_11-164,dd_11-165,dd_13-32,dd_13-54,dd_13-135,dd_15-18,dd_16-49,dd_18-164,dd_18-165,dd_20-22,dd_20-23,dd_20-32,dd_20-57,dd_20-99,dd_20-120,dd_20-131,dd_20-158,dd_20-165,dd_22-28,dd_22-53,dd_22-164,dd_23-54,dd_23-85,dd_23-92,dd_23-106,dd_23-145,dd_23-160,dd_23-164,dd_26-32,dd_26-55,dd_26-109,dd_26-139,dd_26-166,dd_28-125,dd_31-58,dd_31-63,dd_31-100,dd_31-115,dd_31-144,dd_32-36,dd_32-63,dd_32-66,dd_32-69,dd_34-105,dd_34-128,dd_36-70,dd_36-102,dd_36-105,dd_36-131,dd_36-133,dd_36-137,dd_36-144,dd_37-66,dd_37-69,dd_37-109,dd_39-83,dd_39-137,dd_41-63,dd_41-141,dd_41-144,dd_43-100,dd_43-105,dd_43-120,dd_44-120,dd_44-152,dd_45-47,dd_45-54,dd_45-75,dd_45-147,dd_47-78,dd_49-54,dd_49-71,dd_49-111,dd_49-119,dd_52-57,dd_52-66,dd_52-71,dd_52-83,dd_52-86,dd_52-94,dd_52-144,dd_53-55,dd_53-63,dd_53-69,dd_53-73,dd_53-102,dd_54-66,dd_54-81,dd_54-85,dd_54-120,dd_55-56,dd_55-58,dd_55-69,dd_55-70,dd_56-82,dd_56-105,dd_57-69,dd_57-102,dd_58-94,dd_58-99,dd_61-70,dd_61-71,dd_61-100,dd_61-107,dd_63-70,dd_63-83,dd_63-90,dd_63-105,dd_63-107,dd_63-120,dd_66-78,dd_66-83,dd_66-100,dd_66-107,dd_70-78,dd_70-102,dd_71-75,dd_71-92,dd_71-100,dd_73-88,dd_78-99,dd_78-141,dd_81-92,dd_82-90,dd_82-92,dd_82-94,dd_82-137,dd_83-92,dd_84-86,dd_84-94,dd_84-106,dd_86-98,dd_86-100,dd_88-111,dd_88-113,dd_90-99,dd_90-107,dd_90-109,dd_90-121,dd_90-141,dd_90-153,dd_92-113,dd_92-119,dd_98-107,dd_100-113,dd_102-105,dd_102-139,dd_102-141,dd_105-111,dd_105-123,dd_106-109,dd_106-166,dd_107-139,dd_109-131,dd_113-115,dd_113-121,dd_113-129,dd_113-135,dd_113-141,dd_115-135,dd_119-145,dd_121-125,dd_121-145,dd_125-143,dd_125-160,dd_128-143,dd_128-164,dd_129-134,dd_129-152,dd_129-155,dd_129-160,dd_131-137,dd_131-149,dd_131-162,dd_133-137,dd_133-165,dd_135-139,dd_135-141,dd_135-153,dd_135-158,dd_135-166,dd_137-166,dd_139-165,dd_141-158,dd_144-153,dd_147-155,dd_149-164,dd_149-165,dd_153-160
deepTICAThe PYTORCH_MODEL action with label deepTICA calculates the following quantities: Quantity | Type | Description |
deepTICA.node-0 | scalar | Model outputs This is the 0th of these quantities |
deepTICA.node-1 | scalar | Model outputs This is the 1th of these quantities |
deepTICA.node-2 | scalar | Model outputs This is the 2th of these quantities |
deepTICA.node-3 | scalar | Model outputs This is the 3th of these quantities |
deepTICA.node-4 | scalar | Model outputs This is the 4th of these quantities |
: PYTORCH_MODELLoad a PyTorch model compiled with TorchScript. More details FILEFilename of the PyTorch compiled model=deep_tica.ptc ARGthe labels of the values from which the function is calculated=dd_1-54,dd_1-152,dd_5-7,dd_5-32,dd_5-52,dd_5-81,dd_5-121,dd_5-147,dd_5-158,dd_7-54,dd_7-81,dd_7-82,dd_7-145,dd_7-158,dd_10-52,dd_10-53,dd_10-135,dd_10-147,dd_11-22,dd_11-23,dd_11-54,dd_11-164,dd_11-165,dd_13-32,dd_13-54,dd_13-135,dd_15-18,dd_16-49,dd_18-164,dd_18-165,dd_20-22,dd_20-23,dd_20-32,dd_20-57,dd_20-99,dd_20-120,dd_20-131,dd_20-158,dd_20-165,dd_22-28,dd_22-53,dd_22-164,dd_23-54,dd_23-85,dd_23-92,dd_23-106,dd_23-145,dd_23-160,dd_23-164,dd_26-32,dd_26-55,dd_26-109,dd_26-139,dd_26-166,dd_28-125,dd_31-58,dd_31-63,dd_31-100,dd_31-115,dd_31-144,dd_32-36,dd_32-63,dd_32-66,dd_32-69,dd_34-105,dd_34-128,dd_36-70,dd_36-102,dd_36-105,dd_36-131,dd_36-133,dd_36-137,dd_36-144,dd_37-66,dd_37-69,dd_37-109,dd_39-83,dd_39-137,dd_41-63,dd_41-141,dd_41-144,dd_43-100,dd_43-105,dd_43-120,dd_44-120,dd_44-152,dd_45-47,dd_45-54,dd_45-75,dd_45-147,dd_47-78,dd_49-54,dd_49-71,dd_49-111,dd_49-119,dd_52-57,dd_52-66,dd_52-71,dd_52-83,dd_52-86,dd_52-94,dd_52-144,dd_53-55,dd_53-63,dd_53-69,dd_53-73,dd_53-102,dd_54-66,dd_54-81,dd_54-85,dd_54-120,dd_55-56,dd_55-58,dd_55-69,dd_55-70,dd_56-82,dd_56-105,dd_57-69,dd_57-102,dd_58-94,dd_58-99,dd_61-70,dd_61-71,dd_61-100,dd_61-107,dd_63-70,dd_63-83,dd_63-90,dd_63-105,dd_63-107,dd_63-120,dd_66-78,dd_66-83,dd_66-100,dd_66-107,dd_70-78,dd_70-102,dd_71-75,dd_71-92,dd_71-100,dd_73-88,dd_78-99,dd_78-141,dd_81-92,dd_82-90,dd_82-92,dd_82-94,dd_82-137,dd_83-92,dd_84-86,dd_84-94,dd_84-106,dd_86-98,dd_86-100,dd_88-111,dd_88-113,dd_90-99,dd_90-107,dd_90-109,dd_90-121,dd_90-141,dd_90-153,dd_92-113,dd_92-119,dd_98-107,dd_100-113,dd_102-105,dd_102-139,dd_102-141,dd_105-111,dd_105-123,dd_106-109,dd_106-166,dd_107-139,dd_109-131,dd_113-115,dd_113-121,dd_113-129,dd_113-135,dd_113-141,dd_115-135,dd_119-145,dd_121-125,dd_121-145,dd_125-143,dd_125-160,dd_128-143,dd_128-164,dd_129-134,dd_129-152,dd_129-155,dd_129-160,dd_131-137,dd_131-149,dd_131-162,dd_133-137,dd_133-165,dd_135-139,dd_135-141,dd_135-153,dd_135-158,dd_135-166,dd_137-166,dd_139-165,dd_141-158,dd_144-153,dd_147-155,dd_149-164,dd_149-165,dd_153-160
cont1The COORDINATION action with label cont1 calculates the following quantities: Quantity | Type | Description |
cont1 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=26 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont2The COORDINATION action with label cont2 calculates the following quantities: Quantity | Type | Description |
cont2 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=47 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont3The COORDINATION action with label cont3 calculates the following quantities: Quantity | Type | Description |
cont3 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=61 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont4The COORDINATION action with label cont4 calculates the following quantities: Quantity | Type | Description |
cont4 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=73 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont5The COORDINATION action with label cont5 calculates the following quantities: Quantity | Type | Description |
cont5 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=88 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont6The COORDINATION action with label cont6 calculates the following quantities: Quantity | Type | Description |
cont6 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=102 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont7The COORDINATION action with label cont7 calculates the following quantities: Quantity | Type | Description |
cont7 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=109 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont8The COORDINATION action with label cont8 calculates the following quantities: Quantity | Type | Description |
cont8 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=123 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont9The COORDINATION action with label cont9 calculates the following quantities: Quantity | Type | Description |
cont9 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=5 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=147 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont10The COORDINATION action with label cont10 calculates the following quantities: Quantity | Type | Description |
cont10 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=26 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=47 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont11The COORDINATION action with label cont11 calculates the following quantities: Quantity | Type | Description |
cont11 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=26 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=61 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont12The COORDINATION action with label cont12 calculates the following quantities: Quantity | Type | Description |
cont12 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=26 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=73 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont13The COORDINATION action with label cont13 calculates the following quantities: Quantity | Type | Description |
cont13 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=26 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=88 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont14The COORDINATION action with label cont14 calculates the following quantities: Quantity | Type | Description |
cont14 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=26 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=102 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont15The COORDINATION action with label cont15 calculates the following quantities: Quantity | Type | Description |
cont15 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=26 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=109 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont16The COORDINATION action with label cont16 calculates the following quantities: Quantity | Type | Description |
cont16 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=26 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=123 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont17The COORDINATION action with label cont17 calculates the following quantities: Quantity | Type | Description |
cont17 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=26 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=147 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont18The COORDINATION action with label cont18 calculates the following quantities: Quantity | Type | Description |
cont18 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=47 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=61 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont19The COORDINATION action with label cont19 calculates the following quantities: Quantity | Type | Description |
cont19 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=47 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=73 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont20The COORDINATION action with label cont20 calculates the following quantities: Quantity | Type | Description |
cont20 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=47 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=88 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont21The COORDINATION action with label cont21 calculates the following quantities: Quantity | Type | Description |
cont21 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=47 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=102 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont22The COORDINATION action with label cont22 calculates the following quantities: Quantity | Type | Description |
cont22 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=47 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=109 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont23The COORDINATION action with label cont23 calculates the following quantities: Quantity | Type | Description |
cont23 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=47 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=123 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont24The COORDINATION action with label cont24 calculates the following quantities: Quantity | Type | Description |
cont24 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=47 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=147 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont25The COORDINATION action with label cont25 calculates the following quantities: Quantity | Type | Description |
cont25 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=61 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=73 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont26The COORDINATION action with label cont26 calculates the following quantities: Quantity | Type | Description |
cont26 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=61 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=88 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont27The COORDINATION action with label cont27 calculates the following quantities: Quantity | Type | Description |
cont27 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=61 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=102 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont28The COORDINATION action with label cont28 calculates the following quantities: Quantity | Type | Description |
cont28 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=61 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=109 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont29The COORDINATION action with label cont29 calculates the following quantities: Quantity | Type | Description |
cont29 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=61 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=123 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont30The COORDINATION action with label cont30 calculates the following quantities: Quantity | Type | Description |
cont30 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=61 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=147 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont31The COORDINATION action with label cont31 calculates the following quantities: Quantity | Type | Description |
cont31 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=73 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=88 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont32The COORDINATION action with label cont32 calculates the following quantities: Quantity | Type | Description |
cont32 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=73 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=102 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont33The COORDINATION action with label cont33 calculates the following quantities: Quantity | Type | Description |
cont33 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=73 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=109 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont34The COORDINATION action with label cont34 calculates the following quantities: Quantity | Type | Description |
cont34 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=73 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=123 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont35The COORDINATION action with label cont35 calculates the following quantities: Quantity | Type | Description |
cont35 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=73 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=147 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont36The COORDINATION action with label cont36 calculates the following quantities: Quantity | Type | Description |
cont36 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=88 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=102 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont37The COORDINATION action with label cont37 calculates the following quantities: Quantity | Type | Description |
cont37 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=88 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=109 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont38The COORDINATION action with label cont38 calculates the following quantities: Quantity | Type | Description |
cont38 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=88 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=123 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont39The COORDINATION action with label cont39 calculates the following quantities: Quantity | Type | Description |
cont39 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=88 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=147 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont40The COORDINATION action with label cont40 calculates the following quantities: Quantity | Type | Description |
cont40 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=102 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=109 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont41The COORDINATION action with label cont41 calculates the following quantities: Quantity | Type | Description |
cont41 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=102 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=123 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont42The COORDINATION action with label cont42 calculates the following quantities: Quantity | Type | Description |
cont42 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=102 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=147 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont43The COORDINATION action with label cont43 calculates the following quantities: Quantity | Type | Description |
cont43 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=109 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=123 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont44The COORDINATION action with label cont44 calculates the following quantities: Quantity | Type | Description |
cont44 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=109 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=147 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
cont45The COORDINATION action with label cont45 calculates the following quantities: Quantity | Type | Description |
cont45 | scalar | the value of the coordination |
: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=123 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=147 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL D_0=0.0 R_0=0.80 NN=6 MM=12}
deepTDA2stateThe PYTORCH_MODEL action with label deepTDA2state calculates the following quantities: Quantity | Type | Description |
deepTDA2state.node-0 | scalar | Model outputs This is the 0th of these quantities |
: PYTORCH_MODELLoad a PyTorch model compiled with TorchScript. More details FILEFilename of the PyTorch compiled model=chignolin_contacts_two_states_model.pt ARGthe labels of the values from which the function is calculated=cont1,cont2,cont3,cont4,cont5,cont6,cont7,cont8,cont9,cont10,cont11,cont12,cont13,cont14,cont15,cont16,cont17,cont18,cont19,cont20,cont21,cont22,cont23,cont24,cont25,cont26,cont27,cont28,cont29,cont30,cont31,cont32,cont33,cont34,cont35,cont36,cont37,cont38,cont39,cont40,cont41,cont42,cont43,cont44,cont45
d1The CONTACTMAP action with label d1 calculates the following quantities: Quantity | Type | Description |
d1.contact-1 | scalar | By not using SUM or CMDIST each contact will be stored in a component This is the 1th of these quantities |
: CONTACTMAPCalculate the distances between a number of pairs of atoms and transform each distance by a switching function. More details ATOMS1the atoms involved in each of the contacts you wish to calculate=23,146 SWITCHThe switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.3 D_0=0.0 NN=6 MM=8}
d2The CONTACTMAP action with label d2 calculates the following quantities: Quantity | Type | Description |
d2.contact-1 | scalar | By not using SUM or CMDIST each contact will be stored in a component This is the 1th of these quantities |
: CONTACTMAPCalculate the distances between a number of pairs of atoms and transform each distance by a switching function. More details ATOMS1the atoms involved in each of the contacts you wish to calculate=120,46 SWITCHThe switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.3 D_0=0.0 NN=6 MM=8}
d3The CONTACTMAP action with label d3 calculates the following quantities: Quantity | Type | Description |
d3.contact-1 | scalar | By not using SUM or CMDIST each contact will be stored in a component This is the 1th of these quantities |
: CONTACTMAPCalculate the distances between a number of pairs of atoms and transform each distance by a switching function. More details ATOMS1the atoms involved in each of the contacts you wish to calculate=56,101 SWITCHThe switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.3 D_0=0.0 NN=6 MM=8}
d4The CONTACTMAP action with label d4 calculates the following quantities: Quantity | Type | Description |
d4.contact-1 | scalar | By not using SUM or CMDIST each contact will be stored in a component This is the 1th of these quantities |
: CONTACTMAPCalculate the distances between a number of pairs of atoms and transform each distance by a switching function. More details ATOMS1the atoms involved in each of the contacts you wish to calculate=56,108 SWITCHThe switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.3 D_0=0.0 NN=6 MM=8}
d5The CONTACTMAP action with label d5 calculates the following quantities: Quantity | Type | Description |
d5.contact-1 | scalar | By not using SUM or CMDIST each contact will be stored in a component This is the 1th of these quantities |
: CONTACTMAPCalculate the distances between a number of pairs of atoms and transform each distance by a switching function. More details ATOMS1the atoms involved in each of the contacts you wish to calculate=87,101 SWITCHThe switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.15 D_0=0.08 NN=6 MM=8}
d6The CONTACTMAP action with label d6 calculates the following quantities: Quantity | Type | Description |
d6.contact-1 | scalar | By not using SUM or CMDIST each contact will be stored in a component This is the 1th of these quantities |
: CONTACTMAPCalculate the distances between a number of pairs of atoms and transform each distance by a switching function. More details ATOMS1the atoms involved in each of the contacts you wish to calculate=72,87 SWITCHThe switching functions to use for each of the contacts in your map. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.12 D_0=0.17 NN=6 MM=8}
hldaThe COMBINE action with label hlda calculates the following quantities: Quantity | Type | Description |
hlda | scalar | a linear compbination |
: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=d1.contact-1,d2.contact-1,d3.contact-1,d4.contact-1,d5.contact-1,d6.contact-1 COEFFICIENTS the coefficients of the arguments in your function=0.6188,0.5975,0.5045,-0.0708,0.0217,0.0140 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
chi_excThe CUSTOM action with label chi_exc calculates the following quantities: Quantity | Type | Description |
chi_exc | scalar | an arbitrary function |
: CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=deepTDA2state.node-0 FUNCthe function you wish to evaluate=step(x+3.0) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO
OPES_METADOn-the-fly probability enhanced sampling with metadynamics-like target distribution. This action has hidden defaults. More details ...
LABELa label for the action so that its output can be referenced in the input to other actions=opesThe OPES_METAD action with label opes calculates the following quantities: Quantity | Type | Description |
opes.bias | scalar | the instantaneous value of the bias potential |
opes.rct | scalar | estimate of c(t). log(exp(beta V)/beta, should become flat as the simulation converges. Do NOT use for reweighting |
opes.zed | scalar | estimate of Z_n. should become flat once no new CV-space region is explored |
opes.neff | scalar | effective sample size |
opes.nker | scalar | total number of compressed kernels used to represent the bias |
ARGthe labels of the scalars on which the bias will act=deepTDA2state.node-0
FILE a file in which the list of all deposited kernels is stored=Kernels.data
STATE_RFILEread from this file the compressed kernels and all the info needed to RESTART the simulation=compressed.Kernels
STATE_WFILEwrite to this file the compressed kernels and all the info needed to RESTART the simulation=compressed.Kernels
PACEthe frequency for kernel deposition=500
TEMP temperature=340
BARRIERthe free energy barrier to be overcome=15
SIGMA the initial widths of the kernels=0.05
EXCLUDED_REGIONkernels are not deposited when the action provided here has a nonzero value, see example above=chi_exc
RESTARTallows per-action setting of restart (YES/NO/AUTO)=NO
STATE_WSTRIDEnumber of MD steps between writing the STATE_WFILE=5000
... OPES_METAD
OPES_METADOn-the-fly probability enhanced sampling with metadynamics-like target distribution. This action uses the defaults shown here. More details ...
LABELa label for the action so that its output can be referenced in the input to other actions=opes
ARGthe labels of the scalars on which the bias will act=deepTDA2state.node-0
FILE a file in which the list of all deposited kernels is stored=Kernels.data
STATE_RFILEread from this file the compressed kernels and all the info needed to RESTART the simulation=compressed.Kernels
STATE_WFILEwrite to this file the compressed kernels and all the info needed to RESTART the simulation=compressed.Kernels
PACEthe frequency for kernel deposition=500
TEMP temperature=340
BARRIERthe free energy barrier to be overcome=15
SIGMA the initial widths of the kernels=0.05
EXCLUDED_REGIONkernels are not deposited when the action provided here has a nonzero value, see example above=chi_exc
RESTARTallows per-action setting of restart (YES/NO/AUTO)=NO
STATE_WSTRIDEnumber of MD steps between writing the STATE_WFILE=5000
COMPRESSION_THRESHOLD merge kernels if closer than this threshold, in units of sigma=1
... OPES_METAD
COMMITTORDoes a committor analysis. More details ...
ARGthe labels of the values which is being used to define the committor surface=deepTDA2state.node-0
STRIDE the frequency with which the CVs are analyzed=5000
BASIN_LL1List of lower limits for basin #=6.5
BASIN_UL1List of upper limits for basin #=10.0
... COMMITTOR
PRINTPrint quantities to a file. More details STRIDE the frequency with which the quantities of interest should be output=10 ARGthe labels of the values that you would like to print to the file=hlda,rmsd_ca,deepLDA.node-0,deepTICA.node-0,deepTDA2state.node-0,cont1,cont2,cont3,cont4,cont5,cont6,cont7,cont8,cont9,cont10,cont11,cont12,cont13,cont14,cont15,cont16,cont17,cont18,cont19,cont20,cont21,cont22,cont23,cont24,cont25,cont26,cont27,cont28,cont29,cont30,cont31,cont32,cont33,cont34,cont35,cont36,cont37,cont38,cont39,cont40,cont41,cont42,cont43,cont44,cont45,opes.bias FILEthe name of the file on which to output these quantities=COLVAR