PLUMED-NEST by plumed-nest

Project ID: plumID:24.031
Source: analysis/RNA_OneOPES/7/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
RESTARTActivate restart. More details
The RESTART action with label  calculates somethingMOLINFOThis command is used to provide information on the molecules that are present in your system. More details STRUCTUREa file in pdb format containing a reference structure=equilib_struct.pdb
eRMSDThe ERMSD action with label eRMSD calculates the following quantities: Quantity    Type    Description  
eRMSD scalar the eRMSD between the instantaneous structure and the reference structure that was input: ERMSDCalculate eRMSD 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=GAGA_stateA.pdb ATOMSthe list of atoms (use lcs)=@lcs-1an ordered triplet of atoms on the 6-membered ring of the nucleobase in residue 1. Click here for more information. ,@lcs-2an ordered triplet of atoms on the 6-membered ring of the nucleobase in residue 2. Click here for more information. ,@lcs-3an ordered triplet of atoms on the 6-membered ring of the nucleobase in residue 3. Click here for more information. ,@lcs-4an ordered triplet of atoms on the 6-membered ring of the nucleobase in residue 4. Click here for more information. ,@lcs-5an ordered triplet of atoms on the 6-membered ring of the nucleobase in residue 5. Click here for more information. ,@lcs-6an ordered triplet of atoms on the 6-membered ring of the nucleobase in residue 6. Click here for more information. ,@lcs-7an ordered triplet of atoms on the 6-membered ring of the nucleobase in residue 7. Click here for more information. ,@lcs-8an ordered triplet of atoms on the 6-membered ring of the nucleobase in residue 8. Click here for more information. 
eRMSD: ERMSDCalculate eRMSD 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=GAGA_stateA.pdb ATOMSthe list of atoms (use lcs)=@lcs-1an ordered triplet of atoms on the 6-membered ring of the nucleobase in residue 1. Click here for more information. ,@lcs-2an ordered triplet of atoms on the 6-membered ring of the nucleobase in residue 2. Click here for more information. ,@lcs-3an ordered triplet of atoms on the 6-membered ring of the nucleobase in residue 3. Click here for more information. ,@lcs-4an ordered triplet of atoms on the 6-membered ring of the nucleobase in residue 4. Click here for more information. ,@lcs-5an ordered triplet of atoms on the 6-membered ring of the nucleobase in residue 5. Click here for more information. ,@lcs-6an ordered triplet of atoms on the 6-membered ring of the nucleobase in residue 6. Click here for more information. ,@lcs-7an ordered triplet of atoms on the 6-membered ring of the nucleobase in residue 7. Click here for more information. ,@lcs-8an ordered triplet of atoms on the 6-membered ring of the nucleobase in residue 8. Click here for more information.   CUTOFF only pairs of atoms closer than CUTOFF are considered in the calculation=2.4
s1The COORDINATION action with label s1 calculates the following quantities: Quantity    Type    Description  
s1 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=11 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=251 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s2The COORDINATION action with label s2 calculates the following quantities: Quantity    Type    Description  
s2 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=16 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=246 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s3The COORDINATION action with label s3 calculates the following quantities: Quantity    Type    Description  
s3 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=16 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=247 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s4The COORDINATION action with label s4 calculates the following quantities: Quantity    Type    Description  
s4 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=16 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=248 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s5The COORDINATION action with label s5 calculates the following quantities: Quantity    Type    Description  
s5 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=16 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=250 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s6The COORDINATION action with label s6 calculates the following quantities: Quantity    Type    Description  
s6 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=16 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=251 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s7The COORDINATION action with label s7 calculates the following quantities: Quantity    Type    Description  
s7 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=17 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=213 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s8The COORDINATION action with label s8 calculates the following quantities: Quantity    Type    Description  
s8 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=17 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=246 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s9The COORDINATION action with label s9 calculates the following quantities: Quantity    Type    Description  
s9 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=17 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=247 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s10The COORDINATION action with label s10 calculates the following quantities: Quantity    Type    Description  
s10 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=17 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=248 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s11The COORDINATION action with label s11 calculates the following quantities: Quantity    Type    Description  
s11 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=17 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=250 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s12The COORDINATION action with label s12 calculates the following quantities: Quantity    Type    Description  
s12 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=20 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=246 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s13The COORDINATION action with label s13 calculates the following quantities: Quantity    Type    Description  
s13 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=20 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=247 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s14The COORDINATION action with label s14 calculates the following quantities: Quantity    Type    Description  
s14 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=20 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=248 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s15The COORDINATION action with label s15 calculates the following quantities: Quantity    Type    Description  
s15 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=20 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=250 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s16The COORDINATION action with label s16 calculates the following quantities: Quantity    Type    Description  
s16 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=20 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=251 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s17The COORDINATION action with label s17 calculates the following quantities: Quantity    Type    Description  
s17 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=21 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=248 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s18The COORDINATION action with label s18 calculates the following quantities: Quantity    Type    Description  
s18 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=21 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=250 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s19The COORDINATION action with label s19 calculates the following quantities: Quantity    Type    Description  
s19 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=21 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=251 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s20The COORDINATION action with label s20 calculates the following quantities: Quantity    Type    Description  
s20 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=22 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=248 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s21The COORDINATION action with label s21 calculates the following quantities: Quantity    Type    Description  
s21 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=22 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=250 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s22The COORDINATION action with label s22 calculates the following quantities: Quantity    Type    Description  
s22 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=22 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=251 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s23The COORDINATION action with label s23 calculates the following quantities: Quantity    Type    Description  
s23 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=22 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=254 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s24The COORDINATION action with label s24 calculates the following quantities: Quantity    Type    Description  
s24 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=39 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=251 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s25The COORDINATION action with label s25 calculates the following quantities: Quantity    Type    Description  
s25 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=40 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=250 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s26The COORDINATION action with label s26 calculates the following quantities: Quantity    Type    Description  
s26 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=40 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=251 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s27The COORDINATION action with label s27 calculates the following quantities: Quantity    Type    Description  
s27 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=42 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=217 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s28The COORDINATION action with label s28 calculates the following quantities: Quantity    Type    Description  
s28 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=42 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=248 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s29The COORDINATION action with label s29 calculates the following quantities: Quantity    Type    Description  
s29 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=42 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=250 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s30The COORDINATION action with label s30 calculates the following quantities: Quantity    Type    Description  
s30 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=42 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=251 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s31The COORDINATION action with label s31 calculates the following quantities: Quantity    Type    Description  
s31 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=42 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=254 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s32The COORDINATION action with label s32 calculates the following quantities: Quantity    Type    Description  
s32 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=43 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=248 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s33The COORDINATION action with label s33 calculates the following quantities: Quantity    Type    Description  
s33 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=43 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=250 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s34The COORDINATION action with label s34 calculates the following quantities: Quantity    Type    Description  
s34 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=43 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=251 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s35The COORDINATION action with label s35 calculates the following quantities: Quantity    Type    Description  
s35 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=45 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=248 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s36The COORDINATION action with label s36 calculates the following quantities: Quantity    Type    Description  
s36 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=45 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=250 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s37The COORDINATION action with label s37 calculates the following quantities: Quantity    Type    Description  
s37 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=45 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=251 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s38The COORDINATION action with label s38 calculates the following quantities: Quantity    Type    Description  
s38 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)=212 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s39The COORDINATION action with label s39 calculates the following quantities: Quantity    Type    Description  
s39 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)=213 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s40The COORDINATION action with label s40 calculates the following quantities: Quantity    Type    Description  
s40 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)=214 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s41The COORDINATION action with label s41 calculates the following quantities: Quantity    Type    Description  
s41 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)=216 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s42The COORDINATION action with label s42 calculates the following quantities: Quantity    Type    Description  
s42 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)=217 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s43The COORDINATION action with label s43 calculates the following quantities: Quantity    Type    Description  
s43 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)=245 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s44The COORDINATION action with label s44 calculates the following quantities: Quantity    Type    Description  
s44 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)=246 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s45The COORDINATION action with label s45 calculates the following quantities: Quantity    Type    Description  
s45 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)=247 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s46The COORDINATION action with label s46 calculates the following quantities: Quantity    Type    Description  
s46 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)=248 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s47The COORDINATION action with label s47 calculates the following quantities: Quantity    Type    Description  
s47 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)=250 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s48The COORDINATION action with label s48 calculates the following quantities: Quantity    Type    Description  
s48 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)=251 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s49The COORDINATION action with label s49 calculates the following quantities: Quantity    Type    Description  
s49 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=48 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=211 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s50The COORDINATION action with label s50 calculates the following quantities: Quantity    Type    Description  
s50 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=48 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=212 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s51The COORDINATION action with label s51 calculates the following quantities: Quantity    Type    Description  
s51 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=48 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=213 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s52The COORDINATION action with label s52 calculates the following quantities: Quantity    Type    Description  
s52 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=48 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=214 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s53The COORDINATION action with label s53 calculates the following quantities: Quantity    Type    Description  
s53 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=48 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=216 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s54The COORDINATION action with label s54 calculates the following quantities: Quantity    Type    Description  
s54 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=48 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=217 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s55The COORDINATION action with label s55 calculates the following quantities: Quantity    Type    Description  
s55 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=48 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=245 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s56The COORDINATION action with label s56 calculates the following quantities: Quantity    Type    Description  
s56 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=48 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=246 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s57The COORDINATION action with label s57 calculates the following quantities: Quantity    Type    Description  
s57 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=48 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=247 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s58The COORDINATION action with label s58 calculates the following quantities: Quantity    Type    Description  
s58 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=48 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=248 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s59The COORDINATION action with label s59 calculates the following quantities: Quantity    Type    Description  
s59 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=48 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=250 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s60The COORDINATION action with label s60 calculates the following quantities: Quantity    Type    Description  
s60 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=51 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=212 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s61The COORDINATION action with label s61 calculates the following quantities: Quantity    Type    Description  
s61 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=51 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=213 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s62The COORDINATION action with label s62 calculates the following quantities: Quantity    Type    Description  
s62 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=51 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=214 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s63The COORDINATION action with label s63 calculates the following quantities: Quantity    Type    Description  
s63 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=51 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=216 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s64The COORDINATION action with label s64 calculates the following quantities: Quantity    Type    Description  
s64 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=51 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=217 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s65The COORDINATION action with label s65 calculates the following quantities: Quantity    Type    Description  
s65 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=51 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=220 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s66The COORDINATION action with label s66 calculates the following quantities: Quantity    Type    Description  
s66 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=51 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=245 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s67The COORDINATION action with label s67 calculates the following quantities: Quantity    Type    Description  
s67 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=51 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=246 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s68The COORDINATION action with label s68 calculates the following quantities: Quantity    Type    Description  
s68 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=51 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=247 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s69The COORDINATION action with label s69 calculates the following quantities: Quantity    Type    Description  
s69 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=51 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=248 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s70The COORDINATION action with label s70 calculates the following quantities: Quantity    Type    Description  
s70 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=51 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=250 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s71The COORDINATION action with label s71 calculates the following quantities: Quantity    Type    Description  
s71 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=51 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=251 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s72The COORDINATION action with label s72 calculates the following quantities: Quantity    Type    Description  
s72 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=51 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=254 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s73The COORDINATION action with label s73 calculates the following quantities: Quantity    Type    Description  
s73 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=51 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=255 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s74The COORDINATION action with label s74 calculates the following quantities: Quantity    Type    Description  
s74 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=52 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=212 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s75The COORDINATION action with label s75 calculates the following quantities: Quantity    Type    Description  
s75 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=52 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=214 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s76The COORDINATION action with label s76 calculates the following quantities: Quantity    Type    Description  
s76 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=52 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=216 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s77The COORDINATION action with label s77 calculates the following quantities: Quantity    Type    Description  
s77 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=52 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=217 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s78The COORDINATION action with label s78 calculates the following quantities: Quantity    Type    Description  
s78 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=52 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=245 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s79The COORDINATION action with label s79 calculates the following quantities: Quantity    Type    Description  
s79 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=52 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=246 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s80The COORDINATION action with label s80 calculates the following quantities: Quantity    Type    Description  
s80 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=52 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=247 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s81The COORDINATION action with label s81 calculates the following quantities: Quantity    Type    Description  
s81 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=52 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=248 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s82The COORDINATION action with label s82 calculates the following quantities: Quantity    Type    Description  
s82 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=52 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=250 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s83The COORDINATION action with label s83 calculates the following quantities: Quantity    Type    Description  
s83 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=52 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=251 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s84The COORDINATION action with label s84 calculates the following quantities: Quantity    Type    Description  
s84 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=52 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=254 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s85The COORDINATION action with label s85 calculates the following quantities: Quantity    Type    Description  
s85 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=52 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=255 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s86The COORDINATION action with label s86 calculates the following quantities: Quantity    Type    Description  
s86 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=53 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=214 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s87The COORDINATION action with label s87 calculates the following quantities: Quantity    Type    Description  
s87 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=53 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=216 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s88The COORDINATION action with label s88 calculates the following quantities: Quantity    Type    Description  
s88 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=53 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=217 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s89The COORDINATION action with label s89 calculates the following quantities: Quantity    Type    Description  
s89 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=53 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=220 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s90The COORDINATION action with label s90 calculates the following quantities: Quantity    Type    Description  
s90 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=53 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=245 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s91The COORDINATION action with label s91 calculates the following quantities: Quantity    Type    Description  
s91 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=53 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=246 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s92The COORDINATION action with label s92 calculates the following quantities: Quantity    Type    Description  
s92 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=53 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=248 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s93The COORDINATION action with label s93 calculates the following quantities: Quantity    Type    Description  
s93 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=53 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=250 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s94The COORDINATION action with label s94 calculates the following quantities: Quantity    Type    Description  
s94 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=53 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=251 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s95The COORDINATION action with label s95 calculates the following quantities: Quantity    Type    Description  
s95 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=53 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=254 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
s96The COORDINATION action with label s96 calculates the following quantities: Quantity    Type    Description  
s96 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=53 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=255 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 NN=6 MM=8}
stem_cmapThe COMBINE action with label stem_cmap calculates the following quantities: Quantity    Type    Description  
stem_cmap scalar a linear compbination: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=s1,s2,s3,s4,s5,s6,s7,s8,s9,s10,s11,s12,s13,s14,s15,s16,s17,s18,s19,s20,s21,s22,s23,s24,s25,s26,s27,s28,s29,s30,s31,s32,s33,s34,s35,s36,s37,s38,s39,s40,s41,s42,s43,s44,s45,s46,s47,s48,s49,s50,s51,s52,s53,s54,s55,s56,s57,s58,s59,s60,s61,s62,s63,s64,s65,s66,s67,s68,s69,s70,s71,s72,s73,s74,s75,s76,s77,s78,s79,s80,s81,s82,s83,s84,s85,s86,s87,s88,s89,s90,s91,s92,s93,s94,s95,s96 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO 
l1The COORDINATION action with label l1 calculates the following quantities: Quantity    Type    Description  
l1 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=77 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=130 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l2The COORDINATION action with label l2 calculates the following quantities: Quantity    Type    Description  
l2 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=78 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=130 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l3The COORDINATION action with label l3 calculates the following quantities: Quantity    Type    Description  
l3 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=83 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=164 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l4The COORDINATION action with label l4 calculates the following quantities: Quantity    Type    Description  
l4 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=83 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=175 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l5The COORDINATION action with label l5 calculates the following quantities: Quantity    Type    Description  
l5 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=83 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=177 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l6The COORDINATION action with label l6 calculates the following quantities: Quantity    Type    Description  
l6 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=86 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=130 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l7The COORDINATION action with label l7 calculates the following quantities: Quantity    Type    Description  
l7 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=87 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=130 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l8The COORDINATION action with label l8 calculates the following quantities: Quantity    Type    Description  
l8 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=112 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=145 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l9The COORDINATION action with label l9 calculates the following quantities: Quantity    Type    Description  
l9 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=112 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=146 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l10The COORDINATION action with label l10 calculates the following quantities: Quantity    Type    Description  
l10 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=113 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=145 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l11The COORDINATION action with label l11 calculates the following quantities: Quantity    Type    Description  
l11 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=113 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=146 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l12The COORDINATION action with label l12 calculates the following quantities: Quantity    Type    Description  
l12 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=116 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=144 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l13The COORDINATION action with label l13 calculates the following quantities: Quantity    Type    Description  
l13 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=116 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=145 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l14The COORDINATION action with label l14 calculates the following quantities: Quantity    Type    Description  
l14 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=117 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=153 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l15The COORDINATION action with label l15 calculates the following quantities: Quantity    Type    Description  
l15 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=117 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=154 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l16The COORDINATION action with label l16 calculates the following quantities: Quantity    Type    Description  
l16 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=119 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=154 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l17The COORDINATION action with label l17 calculates the following quantities: Quantity    Type    Description  
l17 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=121 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=130 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l18The COORDINATION action with label l18 calculates the following quantities: Quantity    Type    Description  
l18 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=121 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=131 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l19The COORDINATION action with label l19 calculates the following quantities: Quantity    Type    Description  
l19 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)=131 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l20The COORDINATION action with label l20 calculates the following quantities: Quantity    Type    Description  
l20 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)=137 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l21The COORDINATION action with label l21 calculates the following quantities: Quantity    Type    Description  
l21 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=125 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=132 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l22The COORDINATION action with label l22 calculates the following quantities: Quantity    Type    Description  
l22 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=125 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=137 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l23The COORDINATION action with label l23 calculates the following quantities: Quantity    Type    Description  
l23 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=127 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=129 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l24The COORDINATION action with label l24 calculates the following quantities: Quantity    Type    Description  
l24 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=127 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=130 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l25The COORDINATION action with label l25 calculates the following quantities: Quantity    Type    Description  
l25 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=127 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=131 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
l26The COORDINATION action with label l26 calculates the following quantities: Quantity    Type    Description  
l26 scalar the value of the coordination: COORDINATIONCalculate coordination numbers. More details GROUPAFirst list of atoms=127 GROUPBSecond list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)=132 SWITCHThis keyword is used if you want to employ an alternative to the continuous switching function defined above. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.35 NN=6 MM=8}
loop_cmapThe COMBINE action with label loop_cmap calculates the following quantities: Quantity    Type    Description  
loop_cmap scalar a linear compbination: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=l1,l2,l3,l4,l5,l6,l7,l8,l9,l10,l11,l12,l13,l14,l15,l16,l17,l18,l19,l20,l21,l22,l23,l24,l25,l26 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO 
modelThe PYTORCH_MODEL action with label model calculates the following quantities: Quantity    Type    Description  
model.node-0 scalar Model outputs  This is the 0th of these quantities
model.node-1 scalar Model outputs  This is the 1th of these quantities: PYTORCH_MODELLoad a PyTorch model compiled with TorchScript. More details FILEFilename of the PyTorch compiled model=model.ptc ARGthe labels of the values from which the function is calculated=eRMSD,stem_cmap,loop_cmap 
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 
volThe VOLUME action with label vol calculates the following quantities: Quantity    Type    Description  
vol scalar the volume of simulation box: VOLUMECalculate the volume the simulation box. More details 
OPES_METAD_EXPLOREOn-the-fly probability enhanced sampling with well-tempered target distribution in exploreation mode. 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_EXPLORE 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=model.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=20000
  BARRIERthe free energy barrier to be overcome=50
... OPES_METAD_EXPLORE
OPES_METAD_EXPLOREOn-the-fly probability enhanced sampling with well-tempered target distribution in exploreation mode. 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=model.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=20000
  BARRIERthe free energy barrier to be overcome=50
 TEMP temperature=-1 SIGMA the initial widths of the kernels, divided by the square root of gamma=ADAPTIVE COMPRESSION_THRESHOLD merge kernels if closer than this threshold, in units of sigma=1
... OPES_METAD_EXPLORE
ecvThe ECV_MULTITHERMAL action with label ecv calculates the following quantities: Quantity    Type    Description  
ecv.ene scalar the value of the argument named ene: ECV_MULTITHERMALExpand a simulation to sample multiple temperatures simultaneously. This action has hidden defaults. More details ARGthe label of the internal energy of the system=ene TEMP_MINthe minimum of the temperature range=278 TEMP_MAXthe maximum of the temperature range=400 
ecv: ECV_MULTITHERMALExpand a simulation to sample multiple temperatures simultaneously. This action uses the defaults shown here. More details ARGthe label of the internal energy of the system=ene TEMP_MINthe minimum of the temperature range=278 TEMP_MAXthe maximum of the temperature range=400  TEMP temperature=-1
opesXThe OPES_EXPANDED action with label opesX calculates the following quantities: Quantity    Type    Description  
opesX.bias scalar the instantaneous value of the bias potential: OPES_EXPANDEDOn-the-fly probability enhanced sampling with expanded ensembles for the target distribution. This action has hidden defaults. More details ARGthe label of the ECVs that define the expansion=ecv.* FILE a file with the estimate of the relative Delta F for each component of the target and of the global c(t)=DeltaFs.data PACEhow often the bias is updated=200 
opesX: OPES_EXPANDEDOn-the-fly probability enhanced sampling with expanded ensembles for the target distribution. This action uses the defaults shown here. More details ARGthe label of the ECVs that define the expansion=ecv.* FILE a file with the estimate of the relative Delta F for each component of the target and of the global c(t)=DeltaFs.data PACEhow often the bias is updated=200  OBSERVATION_STEPS number of unbiased initial PACE steps to collect statistics for initialization=100 PRINT_STRIDE stride for printing to DELTAFS file, in units of PACE=100
PRINTPrint quantities to a file. More details FMTthe format that should be used to output real numbers=%8.4f STRIDE the frequency with which the quantities of interest should be output=500 FILEthe name of the file on which to output these quantities=COLVAR ARGthe labels of the values that you would like to print to the file=opes.bias,eRMSD,model.node-0,model.node-1,ene,vol,opesX.bias
Quantity	Type	Description
eRMSD	scalar	the eRMSD between the instantaneous structure and the reference structure that was input
PLUMED-NEST

The public repository of the PLUMED consortium
