**Project ID:** plumID:21.049

**Source:** 1ad_multi/plumed.7.dat

**Originally used with PLUMED version:** 2.6

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

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

LOADLoads a library, possibly defining new actions. More detailsFILE=../PathCV.cppfile to be loadedUNITSThis command sets the internal units for the code. More detailsLENGTH=Athe units of lengthsTIME=psthe units of timeENERGY=kcal/molthe units of energyphi:TORSIONCalculate a torsional angle. More detailsATOMS=5,7,9,15the four atoms involved in the torsional anglewphi:COMBINECalculate a polynomial combination of a set of other variables. More detailsARG=the input to this functionphiCOEFFICIENTS=1the coefficients of the arguments in your functionPERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionLOWER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=the arguments on which the bias is actingwphiAT=-2.7the positions of the wallKAPPA=1000.0the force constant for the wallEXP=2the powers for the wallsEPS=1the values for s_i in the expression for a wallOFFSET=0the offset for the start of the wallLABEL=a label for the action so that its output can be referenced in the input to other actionsphilwallUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=the arguments on which the bias is actingwphiAT=2.7the positions of the wallKAPPA=1000.0the force constant for the wallEXP=2the powers for the wallsEPS=1the values for s_i in the expression for a wallOFFSET=0the offset for the start of the wallLABEL=a label for the action so that its output can be referenced in the input to other actionsphiuwallpsi:TORSIONCalculate a torsional angle. More detailsATOMS=7,9,15,17the four atoms involved in the torsional anglewpsi:COMBINECalculate a polynomial combination of a set of other variables. More detailsARG=the input to this functionpsiCOEFFICIENTS=1the coefficients of the arguments in your functionPERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionLOWER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=the arguments on which the bias is actingwpsiAT=-2.7the positions of the wallKAPPA=1000.0the force constant for the wallEXP=2the powers for the wallsEPS=1the values for s_i in the expression for a wallOFFSET=0the offset for the start of the wallLABEL=a label for the action so that its output can be referenced in the input to other actionspsilwallUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=the arguments on which the bias is actingwpsiAT=2.7the positions of the wallKAPPA=1000.0the force constant for the wallEXP=2the powers for the wallsEPS=1the values for s_i in the expression for a wallOFFSET=0the offset for the start of the wallLABEL=a label for the action so that its output can be referenced in the input to other actionspsiuwallce6:CONSTANTCreate a constant value that can be passed to actions More detailsVALUE=1the single number that you would like to storece7:CONSTANTCreate a constant value that can be passed to actions More detailsVALUE=1000the single number that you would like to storeens6:ENSEMBLECalculates the replica averaging of a collective variable over multiple replicas. More detailsARG=the input for this action is the scalar output from one or more other actionsphi,psi,ce6MOMENT=2the moment you want to calculate in alternative to the mean or the varianceCENTRALcalculate a central moment instead of a standard momentREWEIGHTsimple REWEIGHT using the latest ARG as energyens7:ENSEMBLECalculates the replica averaging of a collective variable over multiple replicas. More detailsARG=the input for this action is the scalar output from one or more other actionsphi,psi,ce7MOMENT=2the moment you want to calculate in alternative to the mean or the varianceCENTRALcalculate a central moment instead of a standard momentREWEIGHTsimple REWEIGHT using the latest ARG as energyd_phi:COMBINECalculate a polynomial combination of a set of other variables. More detailsARG=the input to this functionens6.phi,ens7.phiCOEFFICIENTS=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 functiond_psi:COMBINECalculate a polynomial combination of a set of other variables. More detailsARG=the input to this functionens6.psi,ens7.psiCOEFFICIENTS=1,-1the coefficients of the arguments in your functionif the output of your function is periodic then you should specify the periodicity of the functiond_2:COMBINECalculate a polynomial combination of a set of other variables. More detailsARG=the input to this functiond_phi,d_psiPOWERS=2,2the powers to which you are raising each of the arguments in your functionif the output of your function is periodic then you should specify the periodicity of the functionPATHCVLABEL=This action is not part of PLUMED and was included by using a LOAD command More detailspcvARG=phi,psiGENPATH=20,20,20,-1.4,1.2,1.1,-0.8 FIXED=21,40 HALFLIFE=1000 PACE=250 WALKERS_RSTRIDE=250 WALKERS_ID=3 WALKERS_N=4 WALKERS_DIR OUTFILE=1_PATHUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=the arguments on which the bias is actingpcv.zAT=0.0the positions of the wallKAPPA=70.0the force constant for the wallEXP=2the powers for the wallsEPS=1the values for s_i in the expression for a wallOFFSET=0the offset for the start of the wallLABEL=a label for the action so that its output can be referenced in the input to other actionstubeLOWER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=the arguments on which the bias is actingpcv.sAT=-0.4the positions of the wallKAPPA=50.0the force constant for the wallEXP=2the powers for the wallsEPS=1the values for s_i in the expression for a wallOFFSET=0the offset for the start of the wallLABEL=a label for the action so that its output can be referenced in the input to other actionslwallUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=the arguments on which the bias is actingpcv.sAT=1.4the positions of the wallKAPPA=50.0the force constant for the wallEXP=2the powers for the wallsEPS=1the values for s_i in the expression for a wallOFFSET=0the offset for the start of the wallLABEL=a label for the action so that its output can be referenced in the input to other actionsuwallMOVINGRESTRAINT...Add a time-dependent, harmonic restraint on one or more variables. More detailsLABEL=a label for the action so that its output can be referenced in the input to other actionssteerARG=the input for this action is the scalar output from one or more other actionspcv.sSTEP0=00000This keyword appears multiple times as STEP$x$ with x=0,1,2,AT0=1.0AT$x$ is equal to the position of the restraint at time STEP$x$KAPPA0=1500.0KAPPA$x$ is equal to the value of the force constants at time STEP$x$STEP1=10000This keyword appears multiple times as STEP$x$ with x=0,1,2,AT1=0.5 ... MOVINGRESTRAINTAT$x$ is equal to the position of the restraint at time STEP$x$MOVINGRESTRAINT...Add a time-dependent, harmonic restraint on one or more variables. More detailsVERSE=LTells plumed whether the restraint is only acting for CV larger (U) or smaller (L) than the restraint or whether it is acting on both sides (B)LABEL=a label for the action so that its output can be referenced in the input to other actionsrepelARG=the input for this action is the scalar output from one or more other actionsd_2STEP0=00000This keyword appears multiple times as STEP$x$ with x=0,1,2,AT0=0.0AT$x$ is equal to the position of the restraint at time STEP$x$KAPPA0=70.0KAPPA$x$ is equal to the value of the force constants at time STEP$x$STEP1=10000This keyword appears multiple times as STEP$x$ with x=0,1,2,AT1=0.5 ... MOVINGRESTRAINTAT$x$ is equal to the position of the restraint at time STEP$x$Print quantities to a file. More detailsSTRIDE=10the frequency with which the quantities of interest should be outputARG=the input for this action is the scalar output from one or more other actionsphi,psi,pcv.s,pcv.z,steer.bias,tube.bias,repel.bias,d_2,ens7.phi,ens7.psi,philwall.bias,phiuwall.bias,psilwall.bias,psiuwall.bias,lwall.bias,uwall.biasFILE=./1_COLVARthe name of the file on which to output these quantities