Project ID: plumID:22.004
Source: input_files/Claisen_reaction/1_Discovery/plumed.dat
Originally used with PLUMED version: 2.8
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
UNITSThis command sets the internal units for the code. More detailsLENGTH=A a_1_1:the units of lengthsCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1First list of atomsGROUPB=1Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_1_2:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1First list of atomsGROUPB=2Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_1_3:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1First list of atomsGROUPB=3Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_1_4:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1First list of atomsGROUPB=4Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_1_5:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1First list of atomsGROUPB=5Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_1_6:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1First list of atomsGROUPB=6Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.6The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_1_7:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1First list of atomsGROUPB=7Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_1_8:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1First list of atomsGROUPB=8Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_1_9:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1First list of atomsGROUPB=9Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_1_10:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1First list of atomsGROUPB=10Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_1_11:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1First list of atomsGROUPB=11Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_1_12:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1First list of atomsGROUPB=12Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_1_13:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_1_14:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=1First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10The m parameter of the switching function; 0 implies 2*NN
a_2_1:CUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_1_2the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_2_2:if the output of your function is periodic then you should specify the periodicity of the functionCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2First list of atomsGROUPB=2Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_2_3:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2First list of atomsGROUPB=3Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_2_4:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2First list of atomsGROUPB=4Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_2_5:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2First list of atomsGROUPB=5Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_2_6:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2First list of atomsGROUPB=6Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_2_7:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2First list of atomsGROUPB=7Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_2_8:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2First list of atomsGROUPB=8Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_2_9:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2First list of atomsGROUPB=9Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_2_10:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2First list of atomsGROUPB=10Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_2_11:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2First list of atomsGROUPB=11Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_2_12:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2First list of atomsGROUPB=12Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_2_13:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_2_14:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=2First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10The m parameter of the switching function; 0 implies 2*NN
a_3_1:CUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_1_3the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_3_2:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_2_3the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_3_3:if the output of your function is periodic then you should specify the periodicity of the functionCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3First list of atomsGROUPB=3Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_3_4:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3First list of atomsGROUPB=4Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_3_5:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3First list of atomsGROUPB=5Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_3_6:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3First list of atomsGROUPB=6Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_3_7:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3First list of atomsGROUPB=7Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_3_8:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3First list of atomsGROUPB=8Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_3_9:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3First list of atomsGROUPB=9Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_3_10:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3First list of atomsGROUPB=10Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_3_11:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3First list of atomsGROUPB=11Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_3_12:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3First list of atomsGROUPB=12Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_3_13:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_3_14:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10The m parameter of the switching function; 0 implies 2*NN
a_4_1:CUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_1_4the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_4_2:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_2_4the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_4_3:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_3_4the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_4_4:if the output of your function is periodic then you should specify the periodicity of the functionCOORDINATIONCalculate coordination numbers. More detailsGROUPA=4First list of atomsGROUPB=4Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_4_5:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=4First list of atomsGROUPB=5Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_4_6:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=4First list of atomsGROUPB=6Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.6The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_4_7:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=4First list of atomsGROUPB=7Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_4_8:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=4First list of atomsGROUPB=8Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_4_9:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=4First list of atomsGROUPB=9Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_4_10:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=4First list of atomsGROUPB=10Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_4_11:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=4First list of atomsGROUPB=11Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_4_12:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=4First list of atomsGROUPB=12Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_4_13:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=4First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_4_14:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=4First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10The m parameter of the switching function; 0 implies 2*NN
a_5_1:CUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_1_5the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_5_2:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_2_5the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_5_3:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_3_5the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_5_4:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_4_5the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_5_5:if the output of your function is periodic then you should specify the periodicity of the functionCOORDINATIONCalculate coordination numbers. More detailsGROUPA=5First list of atomsGROUPB=5Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_5_6:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=5First list of atomsGROUPB=6Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_5_7:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=5First list of atomsGROUPB=7Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_5_8:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=5First list of atomsGROUPB=8Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_5_9:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=5First list of atomsGROUPB=9Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_5_10:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=5First list of atomsGROUPB=10Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_5_11:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=5First list of atomsGROUPB=11Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_5_12:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=5First list of atomsGROUPB=12Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_5_13:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=5First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_5_14:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=5First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10The m parameter of the switching function; 0 implies 2*NN
a_6_1:CUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_1_6the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_6_2:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_2_6the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_6_3:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_3_6the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_6_4:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_4_6the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_6_5:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_5_6the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_6_6:if the output of your function is periodic then you should specify the periodicity of the functionCOORDINATIONCalculate coordination numbers. More detailsGROUPA=6First list of atomsGROUPB=6Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.6The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_6_7:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=6First list of atomsGROUPB=7Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.6The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_6_8:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=6First list of atomsGROUPB=8Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_6_9:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=6First list of atomsGROUPB=9Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_6_10:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=6First list of atomsGROUPB=10Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.6The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_6_11:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=6First list of atomsGROUPB=11Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_6_12:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=6First list of atomsGROUPB=12Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.6The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_6_13:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=6First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_6_14:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=6First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10The m parameter of the switching function; 0 implies 2*NN
a_7_1:CUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_1_7the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_7_2:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_2_7the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_7_3:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_3_7the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_7_4:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_4_7the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_7_5:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_5_7the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_7_6:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_6_7the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_7_7:if the output of your function is periodic then you should specify the periodicity of the functionCOORDINATIONCalculate coordination numbers. More detailsGROUPA=7First list of atomsGROUPB=7Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_7_8:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=7First list of atomsGROUPB=8Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_7_9:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=7First list of atomsGROUPB=9Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_7_10:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=7First list of atomsGROUPB=10Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_7_11:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=7First list of atomsGROUPB=11Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_7_12:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=7First list of atomsGROUPB=12Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_7_13:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=7First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_7_14:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=7First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10The m parameter of the switching function; 0 implies 2*NN
a_8_1:CUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_1_8the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_8_2:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_2_8the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_8_3:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_3_8the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_8_4:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_4_8the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_8_5:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_5_8the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_8_6:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_6_8the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_8_7:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_7_8the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_8_8:if the output of your function is periodic then you should specify the periodicity of the functionCOORDINATIONCalculate coordination numbers. More detailsGROUPA=8First list of atomsGROUPB=8Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_8_9:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=8First list of atomsGROUPB=9Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_8_10:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=8First list of atomsGROUPB=10Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_8_11:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=8First list of atomsGROUPB=11Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_8_12:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=8First list of atomsGROUPB=12Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_8_13:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=8First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_8_14:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=8First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10The m parameter of the switching function; 0 implies 2*NN
a_9_1:CUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_1_9the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_9_2:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_2_9the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_9_3:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_3_9the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_9_4:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_4_9the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_9_5:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_5_9the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_9_6:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_6_9the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_9_7:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_7_9the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_9_8:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_8_9the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_9_9:if the output of your function is periodic then you should specify the periodicity of the functionCOORDINATIONCalculate coordination numbers. More detailsGROUPA=9First list of atomsGROUPB=9Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_9_10:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=9First list of atomsGROUPB=10Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_9_11:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=9First list of atomsGROUPB=11Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_9_12:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=9First list of atomsGROUPB=12Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_9_13:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=9First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_9_14:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=9First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10The m parameter of the switching function; 0 implies 2*NN
a_10_1:CUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_1_10the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_10_2:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_2_10the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_10_3:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_3_10the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_10_4:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_4_10the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_10_5:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_5_10the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_10_6:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_6_10the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_10_7:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_7_10the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_10_8:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_8_10the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_10_9:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_9_10the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_10_10:if the output of your function is periodic then you should specify the periodicity of the functionCOORDINATIONCalculate coordination numbers. More detailsGROUPA=10First list of atomsGROUPB=10Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_10_11:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=10First list of atomsGROUPB=11Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_10_12:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=10First list of atomsGROUPB=12Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_10_13:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=10First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_10_14:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=10First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10The m parameter of the switching function; 0 implies 2*NN
a_11_1:CUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_1_11the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_11_2:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_2_11the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_11_3:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_3_11the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_11_4:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_4_11the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_11_5:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_5_11the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_11_6:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_6_11the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_11_7:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_7_11the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_11_8:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_8_11the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_11_9:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_9_11the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_11_10:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_10_11the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_11_11:if the output of your function is periodic then you should specify the periodicity of the functionCOORDINATIONCalculate coordination numbers. More detailsGROUPA=11First list of atomsGROUPB=11Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_11_12:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=11First list of atomsGROUPB=12Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_11_13:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=11First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_11_14:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=11First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10The m parameter of the switching function; 0 implies 2*NN
a_12_1:CUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_1_12the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_12_2:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_2_12the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_12_3:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_3_12the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_12_4:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_4_12the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_12_5:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_5_12the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_12_6:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_6_12the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_12_7:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_7_12the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_12_8:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_8_12the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_12_9:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_9_12the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_12_10:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_10_12the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_12_11:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_11_12the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_12_12:if the output of your function is periodic then you should specify the periodicity of the functionCOORDINATIONCalculate coordination numbers. More detailsGROUPA=12First list of atomsGROUPB=12Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.7The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_12_13:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=12First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_12_14:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=12First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10The m parameter of the switching function; 0 implies 2*NN
a_13_1:CUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_1_13the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_13_2:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_2_13the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_13_3:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_3_13the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_13_4:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_4_13the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_13_5:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_5_13the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_13_6:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_6_13the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_13_7:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_7_13the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_13_8:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_8_13the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_13_9:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_9_13the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_13_10:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_10_13the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_13_11:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_11_13the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_13_12:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_12_13the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_13_13:if the output of your function is periodic then you should specify the periodicity of the functionCOORDINATIONCalculate coordination numbers. More detailsGROUPA=13First list of atomsGROUPB=13Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10 a_13_14:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=13First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10The m parameter of the switching function; 0 implies 2*NN
a_14_1:CUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_1_14the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_14_2:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_2_14the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_14_3:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_3_14the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_14_4:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_4_14the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_14_5:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_5_14the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_14_6:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_6_14the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_14_7:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_7_14the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_14_8:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_8_14the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_14_9:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_9_14the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_14_10:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_10_14the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_14_11:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_11_14the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_14_12:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_12_14the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_14_13:if the output of your function is periodic then you should specify the periodicity of the functionCUSTOMCalculate a combination of variables using a custom expression. More detailsARG=a_13_14the input to this functionFUNC=xthe function you wish to evaluatePERIODIC=NO a_14_14:if the output of your function is periodic then you should specify the periodicity of the functionCOORDINATIONCalculate coordination numbers. More detailsGROUPA=14First list of atomsGROUPB=14Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.2The r_0 parameter of the switching functionNN=6The n parameter of the switching functionMM=10The m parameter of the switching function; 0 implies 2*NN
cv:PYTORCH_MODELLoad a PyTorch model compiled with TorchScript. More detailsFILE=14_cv.ptFilename of the PyTorch compiled modelARG=a_1_1,a_1_2,a_1_3,a_1_4,a_1_5,a_1_6,a_1_7,a_1_8,a_1_9,a_1_10,a_1_11,a_1_12,a_1_13,a_1_14,a_2_1,a_2_2,a_2_3,a_2_4,a_2_5,a_2_6,a_2_7,a_2_8,a_2_9,a_2_10,a_2_11,a_2_12,a_2_13,a_2_14,a_3_1,a_3_2,a_3_3,a_3_4,a_3_5,a_3_6,a_3_7,a_3_8,a_3_9,a_3_10,a_3_11,a_3_12,a_3_13,a_3_14,a_4_1,a_4_2,a_4_3,a_4_4,a_4_5,a_4_6,a_4_7,a_4_8,a_4_9,a_4_10,a_4_11,a_4_12,a_4_13,a_4_14,a_5_1,a_5_2,a_5_3,a_5_4,a_5_5,a_5_6,a_5_7,a_5_8,a_5_9,a_5_10,a_5_11,a_5_12,a_5_13,a_5_14,a_6_1,a_6_2,a_6_3,a_6_4,a_6_5,a_6_6,a_6_7,a_6_8,a_6_9,a_6_10,a_6_11,a_6_12,a_6_13,a_6_14,a_7_1,a_7_2,a_7_3,a_7_4,a_7_5,a_7_6,a_7_7,a_7_8,a_7_9,a_7_10,a_7_11,a_7_12,a_7_13,a_7_14,a_8_1,a_8_2,a_8_3,a_8_4,a_8_5,a_8_6,a_8_7,a_8_8,a_8_9,a_8_10,a_8_11,a_8_12,a_8_13,a_8_14,a_9_1,a_9_2,a_9_3,a_9_4,a_9_5,a_9_6,a_9_7,a_9_8,a_9_9,a_9_10,a_9_11,a_9_12,a_9_13,a_9_14,a_10_1,a_10_2,a_10_3,a_10_4,a_10_5,a_10_6,a_10_7,a_10_8,a_10_9,a_10_10,a_10_11,a_10_12,a_10_13,a_10_14,a_11_1,a_11_2,a_11_3,a_11_4,a_11_5,a_11_6,a_11_7,a_11_8,a_11_9,a_11_10,a_11_11,a_11_12,a_11_13,a_11_14,a_12_1,a_12_2,a_12_3,a_12_4,a_12_5,a_12_6,a_12_7,a_12_8,a_12_9,a_12_10,a_12_11,a_12_12,a_12_13,a_12_14,a_13_1,a_13_2,a_13_3,a_13_4,a_13_5,a_13_6,a_13_7,a_13_8,a_13_9,a_13_10,a_13_11,a_13_12,a_13_13,a_13_14,a_14_1,a_14_2,a_14_3,a_14_4,a_14_5,a_14_6,a_14_7,a_14_8,a_14_9,a_14_10,a_14_11,a_14_12,a_14_13,a_14_14the input for this action is the scalar output from one or more other actions
opes:OPES_METAD_EXPLORE...On-the-fly probability enhanced sampling with well-tempered target distribution in exploreation mode. More detailsARG=cvthe input for this action is the scalar output from one or more other actionsPACE=500the frequency for kernel depositionBARRIER=200the free energy barrier to be overcomeTEMP=300.0 ...temperaturePrint quantities to a file. More detailsARG=cv.*,opesthe input for this action is the scalar output from one or more other actionsFILE=colvarthe name of the file on which to output these quantitiesSTRIDE=20the frequency with which the quantities of interest should be output