Project ID: plumID:19.028
Source: ala/round4/plumed.4.dat
Originally used with PLUMED version: 2.3
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
phi:TORSIONCalculate a torsional angle. More detailsATOMS=5,7,9,15the four atoms involved in the torsional angleNOPBCpsi:ignore the periodic boundary conditions when calculating distancesTORSIONCalculate a torsional angle. More detailsATOMS=7,9,15,17the four atoms involved in the torsional angleNOPBCignore the periodic boundary conditions when calculating distancesALPHABETACalculate the alpha beta CV More detailsATOMS1=5,7,9,15the atoms involved for each of the torsions you wish to calculateREFERENCE=0the reference values for each of the torsional anglesLABEL=ab1_phia label for the action so that its output can be referenced in the input to other actionsALPHABETACalculate the alpha beta CV More detailsATOMS1=5,7,9,15the atoms involved for each of the torsions you wish to calculateREFERENCE=-1.5708the reference values for each of the torsional anglesLABEL=ab2_phia label for the action so that its output can be referenced in the input to other actionsALPHABETACalculate the alpha beta CV More detailsATOMS1=7,9,15,17the atoms involved for each of the torsions you wish to calculateREFERENCE=0the reference values for each of the torsional anglesLABEL=ab1_psia label for the action so that its output can be referenced in the input to other actionsALPHABETACalculate the alpha beta CV More detailsATOMS1=7,9,15,17the atoms involved for each of the torsions you wish to calculateREFERENCE=-1.5708the reference values for each of the torsional anglesLABEL=ab2_psia label for the action so that its output can be referenced in the input to other actionsCOMBINE...Calculate a polynomial combination of a set of other variables. More detailsLABEL=cos_phia label for the action so that its output can be referenced in the input to other actionsARG=ab1_phithe input to this functionCOEFFICIENTS=2.0the coefficients of the arguments in your functionPARAMETERS=0.5the parameters of the arguments in your functionPERIODIC=NO ... COMBINEif the output of your function is periodic then you should specify the periodicity of the functionCOMBINE...Calculate a polynomial combination of a set of other variables. More detailsLABEL=sin_phia label for the action so that its output can be referenced in the input to other actionsARG=ab2_phithe input to this functionCOEFFICIENTS=-2.0the coefficients of the arguments in your functionPARAMETERS=0.5the parameters of the arguments in your functionPERIODIC=NO ... COMBINEif the output of your function is periodic then you should specify the periodicity of the functionCOMBINE...Calculate a polynomial combination of a set of other variables. More detailsLABEL=cos_psia label for the action so that its output can be referenced in the input to other actionsARG=ab1_psithe input to this functionCOEFFICIENTS=2.0the coefficients of the arguments in your functionPARAMETERS=0.5the parameters of the arguments in your functionPERIODIC=NO ... COMBINEif the output of your function is periodic then you should specify the periodicity of the functionCOMBINE...Calculate a polynomial combination of a set of other variables. More detailsLABEL=sin_psia label for the action so that its output can be referenced in the input to other actionsARG=ab2_psithe input to this functionCOEFFICIENTS=-2.0the coefficients of the arguments in your functionPARAMETERS=0.5the parameters of the arguments in your functionPERIODIC=NO ... COMBINEif the output of your function is periodic then you should specify the periodicity of the functionCOMBINECalculate a polynomial combination of a set of other variables. More detailsLABEL=rc1a label for the action so that its output can be referenced in the input to other actionsARG=cos_phi,sin_phi,cos_psi,sin_psithe input to this functionPOWERS=1,1,1,1the powers to which you are raising each of the arguments in your functionCOEFFICIENTS=0.023910351308790052,0.9666879419498633,-0.2543001395492613,-0.016557687466986812the coefficients of the arguments in your functionPERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionEXTERNALCalculate a restraint that is defined on a grid that is read during start up More detailsARG=rc1the input for this action is the scalar output from one or more other actionsFILE=static_bias.4.txtthe name of the file containing the external potentialLABEL=external1a label for the action so that its output can be referenced in the input to other actionsPrint quantities to a file. More detailsARG=cos_phi,sin_phi,cos_psi,sin_psi,phi,psi,rc1,external1.biasthe input for this action is the scalar output from one or more other actionsSTRIDE=1the frequency with which the quantities of interest should be outputFILE=ala_T300_4the name of the file on which to output these quantities