Project ID: plumID:23.017
Source: QM-MM_MD/8atomsCV/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
UNITSThis command sets the internal units for the code. More detailsLENGTH=A a_1_1:the units of lengthsCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3026First list of atomsGROUPB=3026Second 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_2:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3026First list of atomsGROUPB=3027Second 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_3:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3026First list of atomsGROUPB=3605Second 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_4:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3026First list of atomsGROUPB=3606Second 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_5:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3026First list of atomsGROUPB=3607Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.4The 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=3026First list of atomsGROUPB=7689Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.8The 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=3026First list of atomsGROUPB=7699Second 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_8:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3026First list of atomsGROUPB=7700Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.8The 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=3027First list of atomsGROUPB=3027Second 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_2_3:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3027First list of atomsGROUPB=3605Second 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_2_4:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3027First list of atomsGROUPB=3606Second 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_2_5:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3027First list of atomsGROUPB=3607Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.4The 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=3027First list of atomsGROUPB=7689Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.8The 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=3027First list of atomsGROUPB=7699Second 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_2_8:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3027First list of atomsGROUPB=7700Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.8The 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=3605First list of atomsGROUPB=3605Second 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_3_4:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3605First list of atomsGROUPB=3606Second 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_3_5:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3605First list of atomsGROUPB=3607Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.4The 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=3605First list of atomsGROUPB=7689Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.8The 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=3605First list of atomsGROUPB=7699Second 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_3_8:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3605First list of atomsGROUPB=7700Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.8The 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=3606First list of atomsGROUPB=3606Second 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_5:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3606First list of atomsGROUPB=3607Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.4The 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=3606First list of atomsGROUPB=7689Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.8The 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=3606First list of atomsGROUPB=7699Second 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_8:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=3606First list of atomsGROUPB=7700Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.8The 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=3607First list of atomsGROUPB=3607Second 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=3607First list of atomsGROUPB=7689Second 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=3607First list of atomsGROUPB=7699Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.4The 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=3607First list of atomsGROUPB=7700Second 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=7689First list of atomsGROUPB=7689Second 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_6_7:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=7689First list of atomsGROUPB=7699Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.8The 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=7689First list of atomsGROUPB=7700Second 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=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=7699First list of atomsGROUPB=7699Second 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_7_8:The m parameter of the switching function; 0 implies 2*NNCOORDINATIONCalculate coordination numbers. More detailsGROUPA=7699First list of atomsGROUPB=7700Second list of atoms (if empty, N*(N-1)/2 pairs in GROUPA are counted)R_0=1.8The 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=7700First list of atomsGROUPB=7700Second 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=10The m parameter of the switching function; 0 implies 2*NN
cv:PYTORCH_MODELLoad a PyTorch model compiled with TorchScript. More detailsFILE=08_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_2_1,a_2_2,a_2_3,a_2_4,a_2_5,a_2_6,a_2_7,a_2_8,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_4_1,a_4_2,a_4_3,a_4_4,a_4_5,a_4_6,a_4_7,a_4_8,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_6_1,a_6_2,a_6_3,a_6_4,a_6_5,a_6_6,a_6_7,a_6_8,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_8_1,a_8_2,a_8_3,a_8_4,a_8_5,a_8_6,a_8_7,a_8_8the 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=100the frequency for kernel depositionBARRIER=50the 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=1the frequency with which the quantities of interest should be output