Project ID: plumID:21.049
Source: 2ad_inter/plumed.0.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 actionsPATHCVLABEL=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=0 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 actionsMETADUsed to performed metadynamics on one or more collective variables. More detailsLABEL=metada 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 actionsHEIGHT=0.02the heights of the Gaussian hillsSIGMA=0.05the widths of the Gaussian hillsINTERVAL=-0.4,1.4one dimensional lower and upper limits, outside the limits the system will not feel the biasing forceGRID_MIN=-1.0the lower bounds for the gridGRID_MAX=2.0the upper bounds for the gridPACE=250the frequency for hill additionWALKERS_RSTRIDE=250stride for reading hills filesWALKERS_ID=0walker idWALKERS_N=3number of walkersWALKERS_DIRshared directory with the hills files from all the walkersFILE=1_HILLSa file in which the list of added hills is storedPrint quantities to a file. More detailsSTRIDE=10the frequency with which the quantities of interest should be outputARG=phi,psi,pcv.s,pcv.z,metad.bias,tube.bias,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