**Project ID:** plumID:22.031

**Source:** 2D_Potential/s90/plumed.dat

**Originally used with PLUMED version:** 2.9

**Stable:** zipped raw stdout - zipped raw stderr - stderr

**Master:** zipped raw stdout - zipped raw stderr - stderr

# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details.UNITSThis command sets the internal units for the code. More detailsNATURALuse natural unitsp:POSITIONCalculate the components of the position of an atom. More detailsATOM=1the atom numberdoubleWell:CUSTOMCalculate a combination of variables using a custom expression. More detailsARG=the input to this functionp.x,p.yPERIODIC=NO ...if the output of your function is periodic then you should specify the periodicity of the functionFUNC=2*(x^4+y^4-2*x^2-4*y^2+2*x*y+0.8*x+0.1*y+9.28 ...the function you wish to evaluatepotential:BIASVALUETakes the value of one variable and use it as a bias More detailsARG=the input for this action is the scalar output from one or more other actionsdoubleWell

#the rotated CVstheta27:CONSTANTCreate a constant value that can be passed to actions This action has hidden defaults. More detailsVALUE=0.3*pi/2the single number that you would like to storesx27:CUSTOMCalculate a combination of variables using a custom expression. More detailsARG=the input to this functionp.x,p.y,theta27PERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionFUNC=cos(z)*x-sin(z)*ythe function you wish to evaluatesy27:CUSTOMCalculate a combination of variables using a custom expression. More detailsARG=the input to this functionp.x,p.y,theta27PERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionFUNC=sin(z)*x+cos(z)*ythe function you wish to evaluatetheta54:CONSTANTCreate a constant value that can be passed to actions This action has hidden defaults. More detailsVALUE=0.6*pi/2the single number that you would like to storesx54:CUSTOMCalculate a combination of variables using a custom expression. More detailsARG=the input to this functionp.x,p.y,theta54if the output of your function is periodic then you should specify the periodicity of the functionFUNC=cos(z)*x-sin(z)*ythe function you wish to evaluatesy54:CUSTOMCalculate a combination of variables using a custom expression. More detailsARG=the input to this functionp.x,p.y,theta54if the output of your function is periodic then you should specify the periodicity of the functionFUNC=sin(z)*x+cos(z)*ythe function you wish to evaluatetheta90:CONSTANTCreate a constant value that can be passed to actions This action has hidden defaults. More detailsVALUE=1.0*pi/2the single number that you would like to storesx90:CUSTOMCalculate a combination of variables using a custom expression. More detailsARG=the input to this functionp.x,p.y,theta90if the output of your function is periodic then you should specify the periodicity of the functionFUNC=cos(z)*x-sin(z)*ythe function you wish to evaluatesy90:CUSTOMCalculate a combination of variables using a custom expression. More detailsARG=the input to this functionp.x,p.y,theta90if the output of your function is periodic then you should specify the periodicity of the functionFUNC=sin(z)*x+cos(z)*ythe function you wish to evaluatechi_exc:CUSTOMCalculate a combination of variables using a custom expression. More detailsARG=the input to this functionsx90FUNC=step(x+0.5the function you wish to evaluateif the output of your function is periodic then you should specify the periodicity of the functionOPES_METAD...On-the-fly probability enhanced sampling with metadynamics-like target distribution. This action has hidden defaults. More detailsLABEL=a label for the action so that its output can be referenced in the input to other actionsopesARG=the input for this action is the scalar output from one or more other actionssx90TEMP=1temperatureFILE=Kernels.dataa file in which the list of all deposited kernels is storedSTATE_RFILE=compressed.Kernelsread from this file the compressed kernels and all the info needed to RESTART the simulationSTATE_WFILE=compressed.Kernelswrite to this file the compressed kernels and all the info needed to RESTART the simulationSTATE_WSTRIDE=2000number of MD steps between writing the STATE_WFILEPACE=100the frequency for kernel depositionSIGMA=0.05the initial widths of the kernelsBARRIER=10the free energy barrier to be overcomeEXCLUDED_REGION=kernels are not deposited when the action provided here has a nonzero value, see example abovechi_excRESTART=NO ... OPES_METADallows per-action setting of restart (YES/NO/AUTO)COMMITTOR... #ARG=p.x,p.y #BASIN_LL1=1.4,-2.0 #BASIN_UL1=2.0,-1.4Does a committor analysis. More detailsARG=the input for this action is the scalar output from one or more other actionssx90BASIN_LL1=1.6List of lower limits for basin #BASIN_UL1=2.0List of upper limits for basin #STRIDE=200 ... COMMITTORthe frequency with which the CVs are analyzedPrint quantities to a file. More detailsFMT=%8.4fthe format that should be used to output real numbersSTRIDE=100the frequency with which the quantities of interest should be outputFILE=COLVARthe name of the file on which to output these quantitiesARG=the input for this action is the scalar output from one or more other actionsp.x,p.y,doubleWell,opes.bias,sx27,sy27,sx54,sy54,sx90,sy90ENDPLUMEDTerminate plumed input. More details