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 energy
phi:TORSIONCalculate a torsional angle. More detailsATOMS=5,7,9,15 wphi:the four atoms involved in the torsional angleCOMBINECalculate a polynomial combination of a set of other variables. More detailsARG=phithe input to this functionCOEFFICIENTS=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=wphithe arguments on which the bias is actingAT=-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=philwalla label for the action so that its output can be referenced in the input to other actionsUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=wphithe arguments on which the bias is actingAT=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=phiuwalla label for the action so that its output can be referenced in the input to other actions
psi:TORSIONCalculate a torsional angle. More detailsATOMS=7,9,15,17 wpsi:the four atoms involved in the torsional angleCOMBINECalculate a polynomial combination of a set of other variables. More detailsARG=psithe input to this functionCOEFFICIENTS=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=wpsithe arguments on which the bias is actingAT=-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=psilwalla label for the action so that its output can be referenced in the input to other actionsUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=wpsithe arguments on which the bias is actingAT=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=psiuwalla label for the action so that its output can be referenced in the input to other actions
ce6:CONSTANTCreate a constant value that can be passed to actions More detailsVALUE=1 ce7:the single number that you would like to storeCONSTANTCreate a constant value that can be passed to actions More detailsVALUE=1000the single number that you would like to store
ens6:ENSEMBLECalculates the replica averaging of a collective variable over multiple replicas. More detailsARG=phi,psi,ce6the input for this action is the scalar output from one or more other actionsMOMENT=2the moment you want to calculate in alternative to the mean or the varianceCENTRALcalculate a central moment instead of a standard momentREWEIGHTens7:simple REWEIGHT using the latest ARG as energyENSEMBLECalculates the replica averaging of a collective variable over multiple replicas. More detailsARG=phi,psi,ce7the input for this action is the scalar output from one or more other actionsMOMENT=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 energy
d_phi:COMBINECalculate a polynomial combination of a set of other variables. More detailsARG=ens6.phi,ens7.phithe input to this functionCOEFFICIENTS=1,-1the coefficients of the arguments in your functionPERIODIC=NO d_psi:if the output of your function is periodic then you should specify the periodicity of the functionCOMBINECalculate a polynomial combination of a set of other variables. More detailsARG=ens6.psi,ens7.psithe input to this functionCOEFFICIENTS=1,-1the coefficients of the arguments in your functionPERIODIC=NO d_2:if the output of your function is periodic then you should specify the periodicity of the functionCOMBINECalculate a polynomial combination of a set of other variables. More detailsARG=d_phi,d_psithe input to this functionPOWERS=2,2the powers to which you are raising each of the arguments in your functionPERIODIC=NOif the output of your function is periodic then you should specify the periodicity of the functionPATHCVLABEL=pcv ARG=phi,psi GENPATH=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_PATHThis action is not part of PLUMED and was included by using a LOAD command More detailsUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=pcv.zthe arguments on which the bias is actingAT=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=tubea 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=pcv.sthe arguments on which the bias is actingAT=-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=lwalla label for the action so that its output can be referenced in the input to other actionsUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=pcv.sthe arguments on which the bias is actingAT=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=uwalla label for the action so that its output can be referenced in the input to other actionsMOVINGRESTRAINT...Add a time-dependent, harmonic restraint on one or more variables. More detailsLABEL=steera label for the action so that its output can be referenced in the input to other actionsARG=pcv.sthe input for this action is the scalar output from one or more other actionsSTEP0=00000This keyword appears multiple times as STEPx with x=0,1,2,AT0=1.0ATx is equal to the position of the restraint at time STEPxKAPPA0=1500.0KAPPAx is equal to the value of the force constants at time STEPxSTEP1=10000This keyword appears multiple times as STEPx with x=0,1,2,AT1=0.5 ... MOVINGRESTRAINTATx is equal to the position of the restraint at time STEPxMOVINGRESTRAINT...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=repela label for the action so that its output can be referenced in the input to other actionsARG=d_2the input for this action is the scalar output from one or more other actionsSTEP0=00000This keyword appears multiple times as STEPx with x=0,1,2,AT0=0.0ATx is equal to the position of the restraint at time STEPxKAPPA0=70.0KAPPAx is equal to the value of the force constants at time STEPxSTEP1=10000This keyword appears multiple times as STEPx with x=0,1,2,AT1=0.5 ... MOVINGRESTRAINTATx is equal to the position of the restraint at time STEPxPrint quantities to a file. More detailsSTRIDE=10the frequency with which the quantities of interest should be outputARG=phi,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.biasthe input for this action is the scalar output from one or more other actionsFILE=./1_COLVARthe name of the file on which to output these quantities