Project ID: plumID:21.008
Source: REM-FEP/replica007/plumed.dat
Originally used with PLUMED version: 2.7
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
RESTARTActivate restart. More detailsWHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More detailsSTRIDE=1the frequency with which molecules are reassembledENTITY0=1-347the atoms that make up a molecule that you wish to alignTORSIONCalculate a torsional angle. More detailsATOMS=4,3,84,85the four atoms involved in the torsional angleLABEL=T1a label for the action so that its output can be referenced in the input to other actionsTORSIONCalculate a torsional angle. More detailsATOMS=74,73,153,154the four atoms involved in the torsional angleLABEL=T2a label for the action so that its output can be referenced in the input to other actionsTORSIONCalculate a torsional angle. More detailsATOMS=143,142,222,223the four atoms involved in the torsional angleLABEL=T3a label for the action so that its output can be referenced in the input to other actionsTORSIONCalculate a torsional angle. More detailsATOMS=212,211,280,293the four atoms involved in the torsional angleLABEL=T4a label for the action so that its output can be referenced in the input to other actions
# this the lambda value for current window lambda1CONSTANTCreate a constant value that can be passed to actions This action has hidden defaults. More detailsVALUE=0.24 : lambda2the single number that you would like to storeCONSTANTCreate a constant value that can be passed to actions This action has hidden defaults. More detailsVALUE=0.00 :the single number that you would like to store
# first we define V0 for T1MATHEVAL...An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsLABEL=V0_1a label for the action so that its output can be referenced in the input to other actionsARG=T1the values input to this functionVAR=xthe names to give each of the arguments in the functionFUNC=12.16-0.024*cos(x-pi)-43.32*(cos(x-pi))^2+0.12*(cos(x-pi))^3+38.8*(cos(x-pi))^4-0.0601*(cos(x-pi))^5the function you wish to evaluatePERIODIC=NO ... MATHEVALif the output of your function is periodic then you should specify the periodicity of the function
# then V1 for T1MATHEVAL...An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsLABEL=V1_1a label for the action so that its output can be referenced in the input to other actionsARG=T1the values input to this functionVAR=xthe names to give each of the arguments in the functionFUNC=301.3-0.1478*cos(x-pi)-48.16*(cos(x-pi))^2+0.9948*(cos(x-pi))^3+34.30*(cos(x-pi))^4-1.001*(cos(x-pi))^5the function you wish to evaluatePERIODIC=NO ... MATHEVALif the output of your function is periodic then you should specify the periodicity of the function
# then V2 for T1MATHEVAL...An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsLABEL=V2_1a label for the action so that its output can be referenced in the input to other actionsARG=T1the values input to this functionVAR=xthe names to give each of the arguments in the functionFUNC=348.8-0.1104*cos(x-pi)-54.71*(cos(x-pi))^2+0.7533*(cos(x-pi))^3+35.14*(cos(x-pi))^4-0.8068*(cos(x-pi))^5the function you wish to evaluatePERIODIC=NO ... MATHEVALif the output of your function is periodic then you should specify the periodicity of the function
# first we define V0 for T2MATHEVAL...An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsLABEL=V0_2a label for the action so that its output can be referenced in the input to other actionsARG=T2the values input to this functionVAR=xthe names to give each of the arguments in the functionFUNC=12.16-0.024*cos(x-pi)-43.32*(cos(x-pi))^2+0.12*(cos(x-pi))^3+38.8*(cos(x-pi))^4-0.0601*(cos(x-pi))^5the function you wish to evaluatePERIODIC=NO ... MATHEVALif the output of your function is periodic then you should specify the periodicity of the function
# then V1 for T2MATHEVAL...An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsLABEL=V1_2a label for the action so that its output can be referenced in the input to other actionsARG=T2the values input to this functionVAR=xthe names to give each of the arguments in the functionFUNC=313.9+0.3972*cos(x-pi)-72.12*(cos(x-pi))^2-0.9463*(cos(x-pi))^3+43.87*(cos(x-pi))^4+0.5858*(cos(x-pi))^5the function you wish to evaluatePERIODIC=NO ... MATHEVALif the output of your function is periodic then you should specify the periodicity of the function
# then V2 for T2MATHEVAL...An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsLABEL=V2_2a label for the action so that its output can be referenced in the input to other actionsARG=T2the values input to this functionVAR=xthe names to give each of the arguments in the functionFUNC=351.9-0.7135*cos(x-pi)-69.01*(cos(x-pi))^2+0.653*(cos(x-pi))^3+47.11*(cos(x-pi))^4+0.41*(cos(x-pi))^5the function you wish to evaluatePERIODIC=NO ... MATHEVALif the output of your function is periodic then you should specify the periodicity of the function
# first we define V0 for T3MATHEVAL...An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsLABEL=V0_3a label for the action so that its output can be referenced in the input to other actionsARG=T3the values input to this functionVAR=xthe names to give each of the arguments in the functionFUNC=12.16-0.024*cos(x-pi)-43.32*(cos(x-pi))^2+0.12*(cos(x-pi))^3+38.8*(cos(x-pi))^4-0.0601*(cos(x-pi))^5the function you wish to evaluatePERIODIC=NO ... MATHEVALif the output of your function is periodic then you should specify the periodicity of the function
# then V1 for T3MATHEVAL...An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsLABEL=V1_3a label for the action so that its output can be referenced in the input to other actionsARG=T3the values input to this functionVAR=xthe names to give each of the arguments in the functionFUNC=313.9+0.3972*cos(x-pi)-72.12*(cos(x-pi))^2-0.9463*(cos(x-pi))^3+43.87*(cos(x-pi))^4+0.5858*(cos(x-pi))^5the function you wish to evaluatePERIODIC=NO ... MATHEVALif the output of your function is periodic then you should specify the periodicity of the function
# then V2 for T3MATHEVAL...An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsLABEL=V2_3a label for the action so that its output can be referenced in the input to other actionsARG=T3the values input to this functionVAR=xthe names to give each of the arguments in the functionFUNC=351.9-0.7135*cos(x-pi)-69.01*(cos(x-pi))^2+0.653*(cos(x-pi))^3+47.11*(cos(x-pi))^4+0.41*(cos(x-pi))^5the function you wish to evaluatePERIODIC=NO ... MATHEVALif the output of your function is periodic then you should specify the periodicity of the function
# first we define V0 for T4MATHEVAL...An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsLABEL=V0_4a label for the action so that its output can be referenced in the input to other actionsARG=T4the values input to this functionVAR=xthe names to give each of the arguments in the functionFUNC=12.16-0.024*cos(x-pi)-43.32*(cos(x-pi))^2+0.12*(cos(x-pi))^3+38.8*(cos(x-pi))^4-0.0601*(cos(x-pi))^5the function you wish to evaluatePERIODIC=NO ... MATHEVALif the output of your function is periodic then you should specify the periodicity of the function
# then V1 for T4MATHEVAL...An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsLABEL=V1_4a label for the action so that its output can be referenced in the input to other actionsARG=T4the values input to this functionVAR=xthe names to give each of the arguments in the functionFUNC=301.3-0.1478*cos(x-pi)-48.16*(cos(x-pi))^2+0.9948*(cos(x-pi))^3+34.30*(cos(x-pi))^4-1.001*(cos(x-pi))^5the function you wish to evaluatePERIODIC=NO ... MATHEVALif the output of your function is periodic then you should specify the periodicity of the function
# then V2 for T4MATHEVAL...An alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsLABEL=V2_4a label for the action so that its output can be referenced in the input to other actionsARG=T4the values input to this functionVAR=xthe names to give each of the arguments in the functionFUNC=348.8-0.1104*cos(x-pi)-54.71*(cos(x-pi))^2+0.7533*(cos(x-pi))^3+35.14*(cos(x-pi))^4-0.8068*(cos(x-pi))^5the function you wish to evaluatePERIODIC=NO ... MATHEVALif the output of your function is periodic then you should specify the periodicity of the function
# This is Vlambda1 for current window Vlambda1 :MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=V0_1,V1_1,V2_1,lambda1,lambda2the values input to this functionVAR=x,y,z,l1,l2the names to give each of the arguments in the functionFUNC=(1.0-l1)*x+l1*(1-l2)*y+l2*zthe function you wish to evaluatePERIODIC=NO Vlambdam1 :if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=V0_1,V1_1,V2_1,lambda1,lambda2the values input to this functionVAR=x,y,z,l1,l2the names to give each of the arguments in the functionFUNC=(1.0-l1+0.04)*x+(l1-0.04)*(1-l2)*y+l2*zthe function you wish to evaluatePERIODIC=NO Vlambdap1 :if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=V0_1,V1_1,V2_1,lambda1,lambda2the values input to this functionVAR=x,y,z,l1,l2the names to give each of the arguments in the functionFUNC=(1.0-l1-0.04)*x+(l1+0.04)*(1-l2)*y+l2*zthe function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the function
Vlbias1 :BIASVALUETakes the value of one variable and use it as a bias More detailsARG=Vlambda1the labels of the scalar/vector arguments whose values will be used as a bias on the system
# This is Vlambda2 for current window Vlambda2 :MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=V0_2,V1_2,V2_2,lambda1,lambda2the values input to this functionVAR=x,y,z,l1,l2the names to give each of the arguments in the functionFUNC=(1.0-l1)*x+l1*(1-l2)*y+l2*zthe function you wish to evaluatePERIODIC=NO Vlambdam2 :if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=V0_2,V1_2,V2_2,lambda1,lambda2the values input to this functionVAR=x,y,z,l1,l2the names to give each of the arguments in the functionFUNC=(1.0-l1+0.04)*x+(l1-0.04)*(1-l2)*y+l2*zthe function you wish to evaluatePERIODIC=NO Vlambdap2 :if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=V0_2,V1_2,V2_2,lambda1,lambda2the values input to this functionVAR=x,y,z,l1,l2the names to give each of the arguments in the functionFUNC=(1.0-l1-0.04)*x+(l1+0.04)*(1-l2)*y+l2*zthe function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the function
Vlbias2 :BIASVALUETakes the value of one variable and use it as a bias More detailsARG=Vlambda2the labels of the scalar/vector arguments whose values will be used as a bias on the system
# This is Vlambda3 for current window Vlambda3 :MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=V0_3,V1_3,V2_3,lambda1,lambda2the values input to this functionVAR=x,y,z,l1,l2the names to give each of the arguments in the functionFUNC=(1.0-l1)*x+l1*(1-l2)*y+l2*zthe function you wish to evaluatePERIODIC=NO Vlambdam3 :if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=V0_3,V1_3,V2_3,lambda1,lambda2the values input to this functionVAR=x,y,z,l1,l2the names to give each of the arguments in the functionFUNC=(1.0-l1+0.04)*x+(l1-0.04)*(1-l2)*y+l2*zthe function you wish to evaluatePERIODIC=NO Vlambdap3 :if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=V0_3,V1_3,V2_3,lambda1,lambda2the values input to this functionVAR=x,y,z,l1,l2the names to give each of the arguments in the functionFUNC=(1.0-l1-0.04)*x+(l1+0.04)*(1-l2)*y+l2*zthe function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the function
Vlbias3 :BIASVALUETakes the value of one variable and use it as a bias More detailsARG=Vlambda3the labels of the scalar/vector arguments whose values will be used as a bias on the system
# This is Vlambda4 for current window Vlambda4 :MATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=V0_4,V1_4,V2_4,lambda1,lambda2the values input to this functionVAR=x,y,z,l1,l2the names to give each of the arguments in the functionFUNC=(1.0-l1)*x+l1*(1-l2)*y+l2*zthe function you wish to evaluatePERIODIC=NO Vlambdam4 :if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=V0_4,V1_4,V2_4,lambda1,lambda2the values input to this functionVAR=x,y,z,l1,l2the names to give each of the arguments in the functionFUNC=(1.0-l1+0.04)*x+(l1-0.04)*(1-l2)*y+l2*zthe function you wish to evaluatePERIODIC=NO Vlambdap4 :if the output of your function is periodic then you should specify the periodicity of the functionMATHEVALAn alias to the CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. More detailsARG=V0_4,V1_4,V2_4,lambda1,lambda2the values input to this functionVAR=x,y,z,l1,l2the names to give each of the arguments in the functionFUNC=(1.0-l1-0.04)*x+(l1+0.04)*(1-l2)*y+l2*zthe function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the function
Vlbias4 :BIASVALUETakes the value of one variable and use it as a bias More detailsARG=Vlambda4the labels of the scalar/vector arguments whose values will be used as a bias on the systemPBMETAD...Used to performed Parallel Bias metadynamics. More detailsARG=T1,T2,T3,T4the labels of the scalars on which the bias will actSIGMA=0.2,0.2,0.2,0.2the widths of the Gaussian hillsHEIGHT=1.2the height of the Gaussian hills, one for all biasesPACE=500the frequency for hill addition, one for all biasesBIASFACTOR=40use well tempered metadynamics with this bias factor, one for all biasesLABEL=pba label for the action so that its output can be referenced in the input to other actionsFILE=HILLS_T1,HILLS_T2,HILLS_T3,HILLS_T4 ... PBMETADfiles in which the lists of added hills are stored, default names are assigned using arguments if FILE is not foundPrint quantities to a file. More detailsARG=T1,T2,T3,T4,Vlambdam1,Vlambda1,Vlambdap1,Vlambdam2,Vlambda2,Vlambdap2,Vlambdam3,Vlambda3,Vlambdap3,Vlambdam4,Vlambda4,Vlambdap4,pb.biasthe labels of the values that you would like to print to the fileSTRIDE=500the frequency with which the quantities of interest should be outputFILE=COLVARthe name of the file on which to output these quantities