Project ID: plumID:19.018
Source: ES/plumed_excitedstates.dat
Originally used with PLUMED version: 2.3
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
WHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More detailsSTRIDE=1the frequency with which molecules are reassembledENTITY0=1-107 T1:the atoms that make up a molecule that you wish to alignTORSIONCalculate a torsional angle. More detailsATOMS=4,3,36,37 T2:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=58,57,25,26 T3:the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=79,78,46,47the four atoms involved in the torsional angle
# this the lambda value for current window lambda:CONSTANTCreate a constant value that can be passed to actions More detailsVALUE=0.00the single number that you would like to store
# first we define V0MATHEVAL...An alias to the ef CUSTOM function. More detailsLABEL=V0a 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=13.68-0.057*cos(x-pi)-48.06*(cos(x-pi))^2+0.17*(cos(x-pi))^3+42.2*(cos(x-pi))^4-0.0809*(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 V1MATHEVAL...An alias to the ef CUSTOM function. More detailsLABEL=V1a 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=341.-0.463*cos(x-pi)-92.73*(cos(x-pi))^2+1.23*(cos(x-pi))^3+55.6*(cos(x-pi))^4-0.803*(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 Vlambda for current window Vlambda:MATHEVALAn alias to the ef CUSTOM function. More detailsARG=V0,V1,lambdathe input to this functionVAR=x,y,zthe names to give each of the arguments in the functionFUNC=(1.0-z)*x+z*ythe function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the function
# These are Vlambda for nearest neighbors Vlambdap:MATHEVALAn alias to the ef CUSTOM function. More detailsARG=V0,V1,lambdathe input to this functionVAR=x,y,zthe names to give each of the arguments in the functionFUNC=(1.0-z-0.02)*x+(z+0.02)*ythe function you wish to evaluatePERIODIC=NO Vlambdam: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,V1,lambdathe input to this functionVAR=x,y,zthe names to give each of the arguments in the functionFUNC=(1.0-z+0.02)*x+(z-0.02)*ythe function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the function
# activate Vlambda bias for current window Vlbias:BIASVALUETakes the value of one variable and use it as a bias More detailsARG=Vlambdathe input for this action is the scalar output from one or more other actionsMETADUsed to performed metadynamics on one or more collective variables. More detailsARG=T3the input for this action is the scalar output from one or more other actionsSIGMA=0.2the widths of the Gaussian hillsHEIGHT=1.2the heights of the Gaussian hillsPACE=500the frequency for hill additionFILE=HILLS_0.00a file in which the list of added hills is storedBIASFACTOR=25.0use well tempered metadynamics and use this bias factorTEMP=300.0the system temperature - this is only needed if you are doing well-tempered metadynamicsGRID_MIN=-pithe lower bounds for the gridGRID_MAX=pithe upper bounds for the grid
# print out useful stuffPrint quantities to a file. More detailsARG=T3,Vlambdam,Vlambda,Vlambdap,T1,T2the 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=COLVAR_0.00the name of the file on which to output these quantities