PLUMED-NEST-TEST-SITE

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
eRMSD: ERMSDCalculate eRMSD with respect to a reference structure. 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. 
The ERMSD action with label eRMSD calculates the following quantities:
 Quantity   
 Description  
eRMSD.value
the eRMSD between the instantaneous structure and the reference structure that was inputs1: 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}
The COORDINATION action with label s1 calculates the following quantities:
 Quantity   
 Description  
s1.value
the value of the coordinations2: 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}
The COORDINATION action with label s2 calculates the following quantities:
 Quantity   
 Description  
s2.value
the value of the coordinations3: 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}
The COORDINATION action with label s3 calculates the following quantities:
 Quantity   
 Description  
s3.value
the value of the coordinations4: 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}
The COORDINATION action with label s4 calculates the following quantities:
 Quantity   
 Description  
s4.value
the value of the coordinations5: 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}
The COORDINATION action with label s5 calculates the following quantities:
 Quantity   
 Description  
s5.value
the value of the coordinations6: 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}
The COORDINATION action with label s6 calculates the following quantities:
 Quantity   
 Description  
s6.value
the value of the coordinations7: 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}
The COORDINATION action with label s7 calculates the following quantities:
 Quantity   
 Description  
s7.value
the value of the coordinations8: 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}
The COORDINATION action with label s8 calculates the following quantities:
 Quantity   
 Description  
s8.value
the value of the coordinations9: 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}
The COORDINATION action with label s9 calculates the following quantities:
 Quantity   
 Description  
s9.value
the value of the coordinations10: 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}
The COORDINATION action with label s10 calculates the following quantities:
 Quantity   
 Description  
s10.value
the value of the coordinations11: 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}
The COORDINATION action with label s11 calculates the following quantities:
 Quantity   
 Description  
s11.value
the value of the coordinations12: 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}
The COORDINATION action with label s12 calculates the following quantities:
 Quantity   
 Description  
s12.value
the value of the coordinations13: 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}
The COORDINATION action with label s13 calculates the following quantities:
 Quantity   
 Description  
s13.value
the value of the coordinations14: 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}
The COORDINATION action with label s14 calculates the following quantities:
 Quantity   
 Description  
s14.value
the value of the coordinations15: 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}
The COORDINATION action with label s15 calculates the following quantities:
 Quantity   
 Description  
s15.value
the value of the coordinations16: 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}
The COORDINATION action with label s16 calculates the following quantities:
 Quantity   
 Description  
s16.value
the value of the coordinations17: 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}
The COORDINATION action with label s17 calculates the following quantities:
 Quantity   
 Description  
s17.value
the value of the coordinations18: 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}
The COORDINATION action with label s18 calculates the following quantities:
 Quantity   
 Description  
s18.value
the value of the coordinations19: 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}
The COORDINATION action with label s19 calculates the following quantities:
 Quantity   
 Description  
s19.value
the value of the coordinations20: 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}
The COORDINATION action with label s20 calculates the following quantities:
 Quantity   
 Description  
s20.value
the value of the coordinations21: 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}
The COORDINATION action with label s21 calculates the following quantities:
 Quantity   
 Description  
s21.value
the value of the coordinations22: 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}
The COORDINATION action with label s22 calculates the following quantities:
 Quantity   
 Description  
s22.value
the value of the coordinations23: 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}
The COORDINATION action with label s23 calculates the following quantities:
 Quantity   
 Description  
s23.value
the value of the coordinations24: 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}
The COORDINATION action with label s24 calculates the following quantities:
 Quantity   
 Description  
s24.value
the value of the coordinations25: 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}
The COORDINATION action with label s25 calculates the following quantities:
 Quantity   
 Description  
s25.value
the value of the coordinations26: 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}
The COORDINATION action with label s26 calculates the following quantities:
 Quantity   
 Description  
s26.value
the value of the coordinations27: 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}
The COORDINATION action with label s27 calculates the following quantities:
 Quantity   
 Description  
s27.value
the value of the coordinations28: 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}
The COORDINATION action with label s28 calculates the following quantities:
 Quantity   
 Description  
s28.value
the value of the coordinations29: 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}
The COORDINATION action with label s29 calculates the following quantities:
 Quantity   
 Description  
s29.value
the value of the coordinations30: 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}
The COORDINATION action with label s30 calculates the following quantities:
 Quantity   
 Description  
s30.value
the value of the coordinations31: 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}
The COORDINATION action with label s31 calculates the following quantities:
 Quantity   
 Description  
s31.value
the value of the coordinations32: 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}
The COORDINATION action with label s32 calculates the following quantities:
 Quantity   
 Description  
s32.value
the value of the coordinations33: 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}
The COORDINATION action with label s33 calculates the following quantities:
 Quantity   
 Description  
s33.value
the value of the coordinations34: 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}
The COORDINATION action with label s34 calculates the following quantities:
 Quantity   
 Description  
s34.value
the value of the coordinations35: 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}
The COORDINATION action with label s35 calculates the following quantities:
 Quantity   
 Description  
s35.value
the value of the coordinations36: 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}
The COORDINATION action with label s36 calculates the following quantities:
 Quantity   
 Description  
s36.value
the value of the coordinations37: 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}
The COORDINATION action with label s37 calculates the following quantities:
 Quantity   
 Description  
s37.value
the value of the coordinations38: 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}
The COORDINATION action with label s38 calculates the following quantities:
 Quantity   
 Description  
s38.value
the value of the coordinations39: 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}
The COORDINATION action with label s39 calculates the following quantities:
 Quantity   
 Description  
s39.value
the value of the coordinations40: 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}
The COORDINATION action with label s40 calculates the following quantities:
 Quantity   
 Description  
s40.value
the value of the coordinations41: 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}
The COORDINATION action with label s41 calculates the following quantities:
 Quantity   
 Description  
s41.value
the value of the coordinations42: 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}
The COORDINATION action with label s42 calculates the following quantities:
 Quantity   
 Description  
s42.value
the value of the coordinations43: 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}
The COORDINATION action with label s43 calculates the following quantities:
 Quantity   
 Description  
s43.value
the value of the coordinations44: 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}
The COORDINATION action with label s44 calculates the following quantities:
 Quantity   
 Description  
s44.value
the value of the coordinations45: 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}
The COORDINATION action with label s45 calculates the following quantities:
 Quantity   
 Description  
s45.value
the value of the coordinations46: 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}
The COORDINATION action with label s46 calculates the following quantities:
 Quantity   
 Description  
s46.value
the value of the coordinations47: 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}
The COORDINATION action with label s47 calculates the following quantities:
 Quantity   
 Description  
s47.value
the value of the coordinations48: 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}
The COORDINATION action with label s48 calculates the following quantities:
 Quantity   
 Description  
s48.value
the value of the coordinations49: 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}
The COORDINATION action with label s49 calculates the following quantities:
 Quantity   
 Description  
s49.value
the value of the coordinations50: 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}
The COORDINATION action with label s50 calculates the following quantities:
 Quantity   
 Description  
s50.value
the value of the coordinations51: 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}
The COORDINATION action with label s51 calculates the following quantities:
 Quantity   
 Description  
s51.value
the value of the coordinations52: 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}
The COORDINATION action with label s52 calculates the following quantities:
 Quantity   
 Description  
s52.value
the value of the coordinations53: 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}
The COORDINATION action with label s53 calculates the following quantities:
 Quantity   
 Description  
s53.value
the value of the coordinations54: 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}
The COORDINATION action with label s54 calculates the following quantities:
 Quantity   
 Description  
s54.value
the value of the coordinations55: 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}
The COORDINATION action with label s55 calculates the following quantities:
 Quantity   
 Description  
s55.value
the value of the coordinations56: 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}
The COORDINATION action with label s56 calculates the following quantities:
 Quantity   
 Description  
s56.value
the value of the coordinations57: 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}
The COORDINATION action with label s57 calculates the following quantities:
 Quantity   
 Description  
s57.value
the value of the coordinations58: 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}
The COORDINATION action with label s58 calculates the following quantities:
 Quantity   
 Description  
s58.value
the value of the coordinations59: 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}
The COORDINATION action with label s59 calculates the following quantities:
 Quantity   
 Description  
s59.value
the value of the coordinations60: 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}
The COORDINATION action with label s60 calculates the following quantities:
 Quantity   
 Description  
s60.value
the value of the coordinations61: 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}
The COORDINATION action with label s61 calculates the following quantities:
 Quantity   
 Description  
s61.value
the value of the coordinations62: 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}
The COORDINATION action with label s62 calculates the following quantities:
 Quantity   
 Description  
s62.value
the value of the coordinations63: 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}
The COORDINATION action with label s63 calculates the following quantities:
 Quantity   
 Description  
s63.value
the value of the coordinations64: 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}
The COORDINATION action with label s64 calculates the following quantities:
 Quantity   
 Description  
s64.value
the value of the coordinations65: 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}
The COORDINATION action with label s65 calculates the following quantities:
 Quantity   
 Description  
s65.value
the value of the coordinations66: 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}
The COORDINATION action with label s66 calculates the following quantities:
 Quantity   
 Description  
s66.value
the value of the coordinations67: 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}
The COORDINATION action with label s67 calculates the following quantities:
 Quantity   
 Description  
s67.value
the value of the coordinations68: 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}
The COORDINATION action with label s68 calculates the following quantities:
 Quantity   
 Description  
s68.value
the value of the coordinations69: 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}
The COORDINATION action with label s69 calculates the following quantities:
 Quantity   
 Description  
s69.value
the value of the coordinations70: 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}
The COORDINATION action with label s70 calculates the following quantities:
 Quantity   
 Description  
s70.value
the value of the coordinations71: 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}
The COORDINATION action with label s71 calculates the following quantities:
 Quantity   
 Description  
s71.value
the value of the coordinations72: 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}
The COORDINATION action with label s72 calculates the following quantities:
 Quantity   
 Description  
s72.value
the value of the coordinations73: 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}
The COORDINATION action with label s73 calculates the following quantities:
 Quantity   
 Description  
s73.value
the value of the coordinations74: 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}
The COORDINATION action with label s74 calculates the following quantities:
 Quantity   
 Description  
s74.value
the value of the coordinations75: 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}
The COORDINATION action with label s75 calculates the following quantities:
 Quantity   
 Description  
s75.value
the value of the coordinations76: 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}
The COORDINATION action with label s76 calculates the following quantities:
 Quantity   
 Description  
s76.value
the value of the coordinations77: 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}
The COORDINATION action with label s77 calculates the following quantities:
 Quantity   
 Description  
s77.value
the value of the coordinations78: 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}
The COORDINATION action with label s78 calculates the following quantities:
 Quantity   
 Description  
s78.value
the value of the coordinations79: 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}
The COORDINATION action with label s79 calculates the following quantities:
 Quantity   
 Description  
s79.value
the value of the coordinations80: 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}
The COORDINATION action with label s80 calculates the following quantities:
 Quantity   
 Description  
s80.value
the value of the coordinations81: 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}
The COORDINATION action with label s81 calculates the following quantities:
 Quantity   
 Description  
s81.value
the value of the coordinations82: 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}
The COORDINATION action with label s82 calculates the following quantities:
 Quantity   
 Description  
s82.value
the value of the coordinations83: 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}
The COORDINATION action with label s83 calculates the following quantities:
 Quantity   
 Description  
s83.value
the value of the coordinations84: 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}
The COORDINATION action with label s84 calculates the following quantities:
 Quantity   
 Description  
s84.value
the value of the coordinations85: 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}
The COORDINATION action with label s85 calculates the following quantities:
 Quantity   
 Description  
s85.value
the value of the coordinations86: 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}
The COORDINATION action with label s86 calculates the following quantities:
 Quantity   
 Description  
s86.value
the value of the coordinations87: 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}
The COORDINATION action with label s87 calculates the following quantities:
 Quantity   
 Description  
s87.value
the value of the coordinations88: 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}
The COORDINATION action with label s88 calculates the following quantities:
 Quantity   
 Description  
s88.value
the value of the coordinations89: 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}
The COORDINATION action with label s89 calculates the following quantities:
 Quantity   
 Description  
s89.value
the value of the coordinations90: 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}
The COORDINATION action with label s90 calculates the following quantities:
 Quantity   
 Description  
s90.value
the value of the coordinations91: 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}
The COORDINATION action with label s91 calculates the following quantities:
 Quantity   
 Description  
s91.value
the value of the coordinations92: 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}
The COORDINATION action with label s92 calculates the following quantities:
 Quantity   
 Description  
s92.value
the value of the coordinations93: 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}
The COORDINATION action with label s93 calculates the following quantities:
 Quantity   
 Description  
s93.value
the value of the coordinations94: 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}
The COORDINATION action with label s94 calculates the following quantities:
 Quantity   
 Description  
s94.value
the value of the coordinations95: 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}
The COORDINATION action with label s95 calculates the following quantities:
 Quantity   
 Description  
s95.value
the value of the coordinations96: 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}
The COORDINATION action with label s96 calculates the following quantities:
 Quantity   
 Description  
s96.value
the value of the coordinationstem_cmap: 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 
The COMBINE action with label stem_cmap calculates the following quantities:
 Quantity   
 Description  
stem_cmap.value
a linear compbinationl1: 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}
The COORDINATION action with label l1 calculates the following quantities:
 Quantity   
 Description  
l1.value
the value of the coordinationl2: 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}
The COORDINATION action with label l2 calculates the following quantities:
 Quantity   
 Description  
l2.value
the value of the coordinationl3: 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}
The COORDINATION action with label l3 calculates the following quantities:
 Quantity   
 Description  
l3.value
the value of the coordinationl4: 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}
The COORDINATION action with label l4 calculates the following quantities:
 Quantity   
 Description  
l4.value
the value of the coordinationl5: 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}
The COORDINATION action with label l5 calculates the following quantities:
 Quantity   
 Description  
l5.value
the value of the coordinationl6: 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}
The COORDINATION action with label l6 calculates the following quantities:
 Quantity   
 Description  
l6.value
the value of the coordinationl7: 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}
The COORDINATION action with label l7 calculates the following quantities:
 Quantity   
 Description  
l7.value
the value of the coordinationl8: 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}
The COORDINATION action with label l8 calculates the following quantities:
 Quantity   
 Description  
l8.value
the value of the coordinationl9: 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}
The COORDINATION action with label l9 calculates the following quantities:
 Quantity   
 Description  
l9.value
the value of the coordinationl10: 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}
The COORDINATION action with label l10 calculates the following quantities:
 Quantity   
 Description  
l10.value
the value of the coordinationl11: 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}
The COORDINATION action with label l11 calculates the following quantities:
 Quantity   
 Description  
l11.value
the value of the coordinationl12: 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}
The COORDINATION action with label l12 calculates the following quantities:
 Quantity   
 Description  
l12.value
the value of the coordinationl13: 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}
The COORDINATION action with label l13 calculates the following quantities:
 Quantity   
 Description  
l13.value
the value of the coordinationl14: 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}
The COORDINATION action with label l14 calculates the following quantities:
 Quantity   
 Description  
l14.value
the value of the coordinationl15: 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}
The COORDINATION action with label l15 calculates the following quantities:
 Quantity   
 Description  
l15.value
the value of the coordinationl16: 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}
The COORDINATION action with label l16 calculates the following quantities:
 Quantity   
 Description  
l16.value
the value of the coordinationl17: 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}
The COORDINATION action with label l17 calculates the following quantities:
 Quantity   
 Description  
l17.value
the value of the coordinationl18: 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}
The COORDINATION action with label l18 calculates the following quantities:
 Quantity   
 Description  
l18.value
the value of the coordinationl19: 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}
The COORDINATION action with label l19 calculates the following quantities:
 Quantity   
 Description  
l19.value
the value of the coordinationl20: 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}
The COORDINATION action with label l20 calculates the following quantities:
 Quantity   
 Description  
l20.value
the value of the coordinationl21: 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}
The COORDINATION action with label l21 calculates the following quantities:
 Quantity   
 Description  
l21.value
the value of the coordinationl22: 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}
The COORDINATION action with label l22 calculates the following quantities:
 Quantity   
 Description  
l22.value
the value of the coordinationl23: 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}
The COORDINATION action with label l23 calculates the following quantities:
 Quantity   
 Description  
l23.value
the value of the coordinationl24: 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}
The COORDINATION action with label l24 calculates the following quantities:
 Quantity   
 Description  
l24.value
the value of the coordinationl25: 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}
The COORDINATION action with label l25 calculates the following quantities:
 Quantity   
 Description  
l25.value
the value of the coordinationl26: 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}
The COORDINATION action with label l26 calculates the following quantities:
 Quantity   
 Description  
l26.value
the value of the coordinationloop_cmap: 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 
The COMBINE action with label loop_cmap calculates the following quantities:
 Quantity   
 Description  
loop_cmap.value
a linear compbinationmodel: 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 
The PYTORCH_MODEL action with label model calculates the following quantities:
 Quantity   
 Description  
model.node
Model outputsene: ENERGYCalculate the total potential energy of the simulation box. More details 
The ENERGY action with label ene calculates somethingvol: VOLUMECalculate the volume the simulation box. More details 
The VOLUME action with label vol calculates the volume of simulation boxOPES_METAD_EXPLOREOn-the-fly probability enhanced sampling with well-tempered target distribution in exploreation mode. 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
... OPES_METAD_EXPLORE
The OPES_METAD_EXPLORE action with label opes calculates the following quantities:
 Quantity   
 Description  
opes.bias
the instantaneous value of the bias potential
opes.rct
estimate of c(t)
opes.zed
estimate of Z_n
opes.neff
effective sample size
opes.nker
total number of compressed kernels used to represent the biasecv: ECV_MULTITHERMALExpand a simulation to sample multiple temperatures simultaneously. 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 
The ECV_MULTITHERMAL action with label ecv calculates the following quantities:
 Quantity   
 Description  
ecv..#!custom
the names of the output components for this action depend on the actions input file see the example inputs below for detailsopesX: OPES_EXPANDEDOn-the-fly probability enhanced sampling with expanded ensembles for the target distribution. 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 
The OPES_EXPANDED action with label opesX calculates the following quantities:
 Quantity   
 Description  
opesX.bias
the instantaneous value of the bias potentialPRINTPrint 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