Project ID: plumID:24.001
Source: chorismate_mutase/opes_mm/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=+4.6the positions of the wallKAPPA=1000.0the 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
t5:TORSIONCalculate a torsional angle. More detailsATOMS=5675,5671,5666,5663the four atoms involved in the torsional angle
#wall on torsionUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=t5the arguments on which the bias is actingAT=+1.5the positions of the wallKAPPA=1000.0the force constant for the wallEXP=2the powers for the wallsLABEL=t5_uwalla label for the action so that its output can be referenced in the input to other actionsLoWER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=t5the arguments on which the bias is actingAT=-1.0the positions of the wallKAPPA=1000.0the force constant for the wallEXP=2the powers for the wallsLABEL=t5_lwalla label for the action so that its output can be referenced in the input to other actions
opes:OPES_METAD...On-the-fly probability enhanced sampling with metadynamics-like target distribution. More detailsARG=d1,t5the input for this action is the scalar output from one or more other actionsPACE=500the frequency for kernel depositionBARRIER=40the free energy barrier to be overcomeTEMP=300 ...temperaturePrint quantities to a file. More detailsARG=d1,d2,dd,t5,opesthe 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=500the 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=500the frequency with which all the open files should be flushed