Project ID: plumID:24.001
Source: chorismate_mutase/opes_flooding_qmmm/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
UNITSThis command sets the internal units for the code. More detailsLENGTH=A d1:the units of lengthsDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5663,5675 d2:the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=5670,5671the pair of atom that we are calculating the distance betweenUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=d1the arguments on which the bias is actingAT=+3.60the positions of the wallKAPPA=250.0the force constant for the wallEXP=2the powers for the wallsLABEL=uwall_C-C5a label for the action so that its output can be referenced in the input to other actions
dd:COMBINECalculate a polynomial combination of a set of other variables. More detailsARG=d1,d2the input to this functionCOEFFICIENTS=1,-1the coefficients of the arguments in your functionPERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the function
chi_exc:CUSTOMCalculate a combination of variables using a custom expression. More detailsARG=ddthe input to this functionFUNC=step(-x+0.5the function you wish to evaluatePERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the function
opes:OPES_METAD...On-the-fly probability enhanced sampling with metadynamics-like target distribution. More detailsARG=ddthe input for this action is the scalar output from one or more other actionsPACE=100the frequency for kernel depositionADAPTIVE_SIGMA_STRIDE=200number of steps for measuring adaptive sigmaBARRIER=45the free energy barrier to be overcomeEXCLUDED_REGION=chi_exckernels are not deposited when the action provided here has a nonzero value, see example aboveTEMP=300.0temperatureSTATE_WFILE=RESTART_INFOwrite to this file the compressed kernels and all the info needed to RESTART the simulationSTATE_WSTRIDE=100 ...number of MD steps between writing the STATE_WFILECOMMITTOR...Does a committor analysis. More detailsARG=ddthe input for this action is the scalar output from one or more other actionsSTRIDE=10the frequency with which the CVs are analyzedBASIN_LL1=-10.0List of lower limits for basin #BASIN_UL1=-2.0 ... COMMITTORList of upper limits for basin #Print quantities to a file. More detailsARG=d1,d2,dd,opes.*,uwall_C-C5the input for this action is the scalar output from one or more other actionsFILE=COLVARthe name of the file on which to output these quantitiesSTRIDE=1the frequency with which the quantities of interest should be outputFLUSHThis command instructs plumed to flush all the open files with a user specified frequency. More detailsSTRIDE=1the frequency with which all the open files should be flushed