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 CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. 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 CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. 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 CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. 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 CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. 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 CUSTOM function that can also be used to calaculate combinations of variables using a custom expression. 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