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 details NATURAL use natural units
p : POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=1 doubleWell : CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p.x,p.y PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO ... FUNCthe function you wish to evaluate=2*(x^4+y^4-2*x^2-4*y^2+2*x*y+0.8*x+0.1*y+9.28) ... potential : BIASVALUETakes the value of one variable and use it as a bias More details ARGthe labels of the scalar/vector arguments whose values will be used as a bias on the system=doubleWell #the rotated CVs theta27CONSTANTCreate a constant value that can be passed to actions This action has hidden defaults. More details VALUEthe single number that you would like to store=0.3*pi/2 : sx27 : CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p.x,p.y,theta27 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO FUNCthe function you wish to evaluate=cos(z)*x-sin(z)*y sy27 : CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p.x,p.y,theta27 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO FUNCthe function you wish to evaluate=sin(z)*x+cos(z)*y theta54CONSTANTCreate a constant value that can be passed to actions This action has hidden defaults. More details VALUEthe single number that you would like to store=0.6*pi/2 : sx54 : CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p.x,p.y,theta54 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO FUNCthe function you wish to evaluate=cos(z)*x-sin(z)*y sy54 : CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p.x,p.y,theta54 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO FUNCthe function you wish to evaluate=sin(z)*x+cos(z)*y theta90CONSTANTCreate a constant value that can be passed to actions This action has hidden defaults. More details VALUEthe single number that you would like to store=1.0*pi/2 : sx90 : CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p.x,p.y,theta90 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO FUNCthe function you wish to evaluate=cos(z)*x-sin(z)*y sy90 : CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=p.x,p.y,theta90 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO FUNCthe function you wish to evaluate=sin(z)*x+cos(z)*y chi_exc : CUSTOMCalculate a combination of variables using a custom expression. More details ARGthe values input to this function=sx90 FUNCthe function you wish to evaluate=step(x+0.5) PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO OPES_METADOn-the-fly probability enhanced sampling with metadynamics-like target distribution. This action has hidden defaults. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=opes ARGthe labels of the scalars on which the bias will act=sx90 TEMP temperature=1 FILE a file in which the list of all deposited kernels is stored=Kernels.data STATE_RFILEread from this file the compressed kernels and all the info needed to RESTART the simulation=compressed.Kernels STATE_WFILEwrite to this file the compressed kernels and all the info needed to RESTART the simulation=compressed.Kernels STATE_WSTRIDEnumber of MD steps between writing the STATE_WFILE=2000 PACEthe frequency for kernel deposition=100 SIGMA the initial widths of the kernels=0.05 BARRIERthe free energy barrier to be overcome=10 EXCLUDED_REGIONkernels are not deposited when the action provided here has a nonzero value, see example above=chi_exc RESTARTallows per-action setting of restart (YES/NO/AUTO)=NO ... OPES_METAD
COMMITTORDoes a committor analysis. More details ... #ARG=p.x,p.y #BASIN_LL1=1.4,-2.0 #BASIN_UL1=2.0,-1.4 ARGthe labels of the values which is being used to define the committor surface=sx90 BASIN_LL1List of lower limits for basin #=1.6 BASIN_UL1List of upper limits for basin #=2.0 STRIDE the frequency with which the CVs are analyzed=200 ... COMMITTOR
PRINTPrint quantities to a file. More details FMTthe format that should be used to output real numbers=%8.4f STRIDE the frequency with which the quantities of interest should be output=100 FILEthe name of the file on which to output these quantities=COLVAR ARGthe labels of the values that you would like to print to the file=p.x,p.y,doubleWell,opes.bias,sx27,sy27,sx54,sy54,sx90,sy90 ENDPLUMEDTerminate plumed input. More details