Project ID: plumID:21.008
Source: REM-FEP/replica011/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 lambda1:CONSTANTCreate a constant value that can be passed to actions More detailsVALUE=0.40 lambda2:the single number that you would like to storeCONSTANTCreate a constant value that can be passed to actions More detailsVALUE=0.00the single number that you would like to store
# first we define V0 for T1MATHEVAL...An alias to the ef CUSTOM function. More detailsLABEL=V0_1a label for the action so that its output can be referenced in the input to other actionsARG=T1the 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 ef CUSTOM function. More detailsLABEL=V1_1a label for the action so that its output can be referenced in the input to other actionsARG=T1the 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 ef CUSTOM function. More detailsLABEL=V2_1a label for the action so that its output can be referenced in the input to other actionsARG=T1the 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 ef CUSTOM function. More detailsLABEL=V0_2a label for the action so that its output can be referenced in the input to other actionsARG=T2the 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 ef CUSTOM function. More detailsLABEL=V1_2a label for the action so that its output can be referenced in the input to other actionsARG=T2the 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 ef CUSTOM function. More detailsLABEL=V2_2a label for the action so that its output can be referenced in the input to other actionsARG=T2the 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 ef CUSTOM function. More detailsLABEL=V0_3a label for the action so that its output can be referenced in the input to other actionsARG=T3the 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 ef CUSTOM function. More detailsLABEL=V1_3a label for the action so that its output can be referenced in the input to other actionsARG=T3the 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 ef CUSTOM function. More detailsLABEL=V2_3a label for the action so that its output can be referenced in the input to other actionsARG=T3the 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 ef CUSTOM function. More detailsLABEL=V0_4a label for the action so that its output can be referenced in the input to other actionsARG=T4the 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 ef CUSTOM function. More detailsLABEL=V1_4a label for the action so that its output can be referenced in the input to other actionsARG=T4the 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 ef CUSTOM function. More detailsLABEL=V2_4a label for the action so that its output can be referenced in the input to other actionsARG=T4the 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 ef CUSTOM function. More detailsARG=V0_1,V1_1,V2_1,lambda1,lambda2the 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 ef CUSTOM function. More detailsARG=V0_1,V1_1,V2_1,lambda1,lambda2the 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 ef CUSTOM function. More detailsARG=V0_1,V1_1,V2_1,lambda1,lambda2the 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 input for this action is the scalar output from one or more other actions
# This is Vlambda2 for current window Vlambda2:MATHEVALAn alias to the ef CUSTOM function. More detailsARG=V0_2,V1_2,V2_2,lambda1,lambda2the 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 ef CUSTOM function. More detailsARG=V0_2,V1_2,V2_2,lambda1,lambda2the 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 ef CUSTOM function. More detailsARG=V0_2,V1_2,V2_2,lambda1,lambda2the 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 input for this action is the scalar output from one or more other actions
# This is Vlambda3 for current window Vlambda3:MATHEVALAn alias to the ef CUSTOM function. More detailsARG=V0_3,V1_3,V2_3,lambda1,lambda2the 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 ef CUSTOM function. More detailsARG=V0_3,V1_3,V2_3,lambda1,lambda2the 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 ef CUSTOM function. More detailsARG=V0_3,V1_3,V2_3,lambda1,lambda2the 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 input for this action is the scalar output from one or more other actions
# This is Vlambda4 for current window Vlambda4:MATHEVALAn alias to the ef CUSTOM function. More detailsARG=V0_4,V1_4,V2_4,lambda1,lambda2the 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 ef CUSTOM function. More detailsARG=V0_4,V1_4,V2_4,lambda1,lambda2the 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 ef CUSTOM function. More detailsARG=V0_4,V1_4,V2_4,lambda1,lambda2the 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 input for this action is the scalar output from one or more other actionsPBMETAD...Used to performed Parallel Bias metadynamics. More detailsARG=T1,T2,T3,T4the input for this action is the scalar output from one or more other actionsSIGMA=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 input for this action is the scalar output from one or more other actionsSTRIDE=500the frequency with which the quantities of interest should be outputFILE=COLVARthe name of the file on which to output these quantities