**Project ID:** plumID:21.008

**Source:** REM-FEP/replica002/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=a label for the action so that its output can be referenced in the input to other actionsT1TORSIONCalculate a torsional angle. More detailsATOMS=74,73,153,154the four atoms involved in the torsional angleLABEL=a label for the action so that its output can be referenced in the input to other actionsT2TORSIONCalculate a torsional angle. More detailsATOMS=143,142,222,223the four atoms involved in the torsional angleLABEL=a label for the action so that its output can be referenced in the input to other actionsT3TORSIONCalculate a torsional angle. More detailsATOMS=212,211,280,293the four atoms involved in the torsional angleLABEL=a label for the action so that its output can be referenced in the input to other actionsT4

# this the lambda value for current windowlambda1:CONSTANTCreate a constant value that can be passed to actions This action has hidden defaults. More detailsVALUE=0.04the single number that you would like to storelambda2:CONSTANTCreate a constant value that can be passed to actions This action has hidden defaults. More detailsVALUE=0.00the 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=a label for the action so that its output can be referenced in the input to other actionsV0_1ARG=the values input to this functionT1VAR=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=a label for the action so that its output can be referenced in the input to other actionsV1_1ARG=the values input to this functionT1VAR=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=a label for the action so that its output can be referenced in the input to other actionsV2_1ARG=the values input to this functionT1VAR=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 T2LABEL=a label for the action so that its output can be referenced in the input to other actionsV0_2ARG=the values input to this functionT2VAR=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 evaluateif the output of your function is periodic then you should specify the periodicity of the function

# then V1 for T2LABEL=a label for the action so that its output can be referenced in the input to other actionsV1_2ARG=the values input to this functionT2VAR=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 evaluateif the output of your function is periodic then you should specify the periodicity of the function

# then V2 for T2LABEL=a label for the action so that its output can be referenced in the input to other actionsV2_2ARG=the values input to this functionT2VAR=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 evaluateif the output of your function is periodic then you should specify the periodicity of the function

# first we define V0 for T3LABEL=a label for the action so that its output can be referenced in the input to other actionsV0_3ARG=the values input to this functionT3VAR=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 evaluateif the output of your function is periodic then you should specify the periodicity of the function

# then V1 for T3LABEL=a label for the action so that its output can be referenced in the input to other actionsV1_3ARG=the values input to this functionT3VAR=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 evaluateif the output of your function is periodic then you should specify the periodicity of the function

# then V2 for T3LABEL=a label for the action so that its output can be referenced in the input to other actionsV2_3ARG=the values input to this functionT3VAR=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 evaluateif the output of your function is periodic then you should specify the periodicity of the function

# first we define V0 for T4LABEL=a label for the action so that its output can be referenced in the input to other actionsV0_4ARG=the values input to this functionT4VAR=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 evaluateif the output of your function is periodic then you should specify the periodicity of the function

# then V1 for T4LABEL=a label for the action so that its output can be referenced in the input to other actionsV1_4ARG=the values input to this functionT4VAR=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 evaluateif the output of your function is periodic then you should specify the periodicity of the function

# then V2 for T4LABEL=a label for the action so that its output can be referenced in the input to other actionsV2_4ARG=the values input to this functionT4VAR=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 evaluateif the output of your function is periodic then you should specify the periodicity of the function

# This is Vlambda1 for current windowVlambda1:ARG=the values input to this functionV0_1,V1_1,V2_1,lambda1,lambda2VAR=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 evaluateif the output of your function is periodic then you should specify the periodicity of the functionVlambdam1:ARG=the values input to this functionV0_1,V1_1,V2_1,lambda1,lambda2VAR=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 evaluateif the output of your function is periodic then you should specify the periodicity of the functionVlambdap1:ARG=the values input to this functionV0_1,V1_1,V2_1,lambda1,lambda2VAR=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 evaluateif the output of your function is periodic then you should specify the periodicity of the functionVlbias1:BIASVALUETakes the value of one variable and use it as a bias More detailsARG=the labels of the scalar/vector arguments whose values will be used as a bias on the systemVlambda1

# This is Vlambda2 for current windowVlambda2:ARG=the values input to this functionV0_2,V1_2,V2_2,lambda1,lambda2VAR=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 evaluateif the output of your function is periodic then you should specify the periodicity of the functionVlambdam2:ARG=the values input to this functionV0_2,V1_2,V2_2,lambda1,lambda2VAR=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 evaluateif the output of your function is periodic then you should specify the periodicity of the functionVlambdap2:ARG=the values input to this functionV0_2,V1_2,V2_2,lambda1,lambda2VAR=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 evaluateif the output of your function is periodic then you should specify the periodicity of the functionVlbias2:BIASVALUETakes the value of one variable and use it as a bias More detailsARG=the labels of the scalar/vector arguments whose values will be used as a bias on the systemVlambda2

# This is Vlambda3 for current windowVlambda3:ARG=the values input to this functionV0_3,V1_3,V2_3,lambda1,lambda2VAR=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 evaluateif the output of your function is periodic then you should specify the periodicity of the functionVlambdam3:ARG=the values input to this functionV0_3,V1_3,V2_3,lambda1,lambda2VAR=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 evaluateif the output of your function is periodic then you should specify the periodicity of the functionVlambdap3:ARG=the values input to this functionV0_3,V1_3,V2_3,lambda1,lambda2VAR=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 evaluateif the output of your function is periodic then you should specify the periodicity of the functionVlbias3:BIASVALUETakes the value of one variable and use it as a bias More detailsARG=the labels of the scalar/vector arguments whose values will be used as a bias on the systemVlambda3

# This is Vlambda4 for current windowVlambda4:ARG=the values input to this functionV0_4,V1_4,V2_4,lambda1,lambda2VAR=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 evaluateif the output of your function is periodic then you should specify the periodicity of the functionVlambdam4:ARG=the values input to this functionV0_4,V1_4,V2_4,lambda1,lambda2VAR=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 evaluateif the output of your function is periodic then you should specify the periodicity of the functionVlambdap4:ARG=the values input to this functionV0_4,V1_4,V2_4,lambda1,lambda2VAR=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 evaluateif the output of your function is periodic then you should specify the periodicity of the functionVlbias4:BIASVALUETakes the value of one variable and use it as a bias More detailsARG=the labels of the scalar/vector arguments whose values will be used as a bias on the systemVlambda4PBMETAD...Used to performed Parallel Bias metadynamics. More detailsARG=the labels of the scalars on which the bias will actT1,T2,T3,T4SIGMA=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=a label for the action so that its output can be referenced in the input to other actionspbFILE=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=the labels of the values that you would like to print to the fileT1,T2,T3,T4,Vlambdam1,Vlambda1,Vlambdap1,Vlambdam2,Vlambda2,Vlambdap2,Vlambdam3,Vlambda3,Vlambdap3,Vlambdam4,Vlambda4,Vlambdap4,pb.biasSTRIDE=500the frequency with which the quantities of interest should be outputFILE=COLVARthe name of the file on which to output these quantities