Project ID: plumID:21.049
Source: 1ad_multi/plumed.2.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 details FILEfile to be loaded=../PathCV.cpp UNITSThis command sets the internal units for the code. More details LENGTHthe units of lengths=A TIMEthe units of time=ps ENERGYthe units of energy=kcal/mol phi: TORSIONCalculate a torsional angle. More details ATOMSthe four atoms involved in the torsional angle=5,7,9,15 wphi: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=phi COEFFICIENTS the coefficients of the arguments in your function=1. PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO LOWER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=wphi ATthe positions of the wall=-2.7 KAPPAthe force constant for the wall=1000.0 EXP the powers for the walls=2 EPS the values for s_i in the expression for a wall=1 OFFSET the offset for the start of the wall=0 LABELa label for the action so that its output can be referenced in the input to other actions=philwall UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=wphi ATthe positions of the wall=2.7 KAPPAthe force constant for the wall=1000.0 EXP the powers for the walls=2 EPS the values for s_i in the expression for a wall=1 OFFSET the offset for the start of the wall=0 LABELa label for the action so that its output can be referenced in the input to other actions=phiuwall
psi: TORSIONCalculate a torsional angle. More details ATOMSthe four atoms involved in the torsional angle=7,9,15,17 wpsi: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=psi COEFFICIENTS the coefficients of the arguments in your function=1. PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO LOWER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=wpsi ATthe positions of the wall=-2.7 KAPPAthe force constant for the wall=1000.0 EXP the powers for the walls=2 EPS the values for s_i in the expression for a wall=1 OFFSET the offset for the start of the wall=0 LABELa label for the action so that its output can be referenced in the input to other actions=psilwall UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=wpsi ATthe positions of the wall=2.7 KAPPAthe force constant for the wall=1000.0 EXP the powers for the walls=2 EPS the values for s_i in the expression for a wall=1 OFFSET the offset for the start of the wall=0 LABELa label for the action so that its output can be referenced in the input to other actions=psiuwall
ce6: CONSTANTCreate a constant value that can be passed to actions More details VALUEthe single number that you would like to store=1 ce7: CONSTANTCreate a constant value that can be passed to actions More details VALUEthe single number that you would like to store=1 ens6: ENSEMBLECalculates the replica averaging of a collective variable over multiple replicas. More details ARGthe labels of the values from which the function is calculated=phi,psi,ce6 MOMENTthe moment you want to calculate in alternative to the mean or the variance=2 CENTRAL calculate a central moment instead of a standard moment REWEIGHT simple REWEIGHT using the latest ARG as energy ens7: ENSEMBLECalculates the replica averaging of a collective variable over multiple replicas. More details ARGthe labels of the values from which the function is calculated=phi,psi,ce7 MOMENTthe moment you want to calculate in alternative to the mean or the variance=2 CENTRAL calculate a central moment instead of a standard moment REWEIGHT simple REWEIGHT using the latest ARG as energy
LOWER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=ens6.phi_m,ens6.psi_m ATthe positions of the wall=0.0,0.0 KAPPAthe force constant for the wall=0.0,0.0 LABELa label for the action so that its output can be referenced in the input to other actions=act6 LOWER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=ens7.phi_m,ens7.psi_m ATthe positions of the wall=0.0,0.0 KAPPAthe force constant for the wall=0.0,0.0 LABELa label for the action so that its output can be referenced in the input to other actions=act7
PATHCVThis action is not part of PLUMED and was included by using a LOAD command More details LABEL=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=1 WALKERS_N=4 WALKERS_DIR=. OUTFILE=0_PATH UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=pcv.z ATthe positions of the wall=0.0 KAPPAthe force constant for the wall=70.0 EXP the powers for the walls=2 EPS the values for s_i in the expression for a wall=1 OFFSET the offset for the start of the wall=0 LABELa label for the action so that its output can be referenced in the input to other actions=tube LOWER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=pcv.s ATthe positions of the wall=-0.4 KAPPAthe force constant for the wall=50.0 EXP the powers for the walls=2 EPS the values for s_i in the expression for a wall=1 OFFSET the offset for the start of the wall=0 LABELa label for the action so that its output can be referenced in the input to other actions=lwall UPPER_WALLSDefines a wall for the value of one or more collective variables, More details ARGthe arguments on which the bias is acting=pcv.s ATthe positions of the wall=1.4 KAPPAthe force constant for the wall=50.0 EXP the powers for the walls=2 EPS the values for s_i in the expression for a wall=1 OFFSET the offset for the start of the wall=0 LABELa label for the action so that its output can be referenced in the input to other actions=uwall
METADUsed to performed metadynamics on one or more collective variables. More details LABELa label for the action so that its output can be referenced in the input to other actions=metad ARGthe labels of the scalars on which the bias will act=pcv.s HEIGHTthe heights of the Gaussian hills=0.02 SIGMAthe widths of the Gaussian hills=0.05 INTERVALone dimensional lower and upper limits, outside the limits the system will not feel the biasing force=-0.4,1.4 GRID_MINthe lower bounds for the grid=-1.0 GRID_MAXthe upper bounds for the grid=2.0 PACEthe frequency for hill addition=250 WALKERS_RSTRIDEstride for reading hills files=250 WALKERS_IDwalker id=1 WALKERS_Nnumber of walkers=3 WALKERS_DIRshared directory with the hills files from all the walkers=. FILE a file in which the list of added hills is stored=0_HILLS PRINTPrint quantities to a file. More details STRIDE the frequency with which the quantities of interest should be output=10 ARGthe labels of the values that you would like to print to the file=phi,psi,pcv.s,pcv.z,metad.bias,tube.bias,philwall.bias,phiuwall.bias,psilwall.bias,psiuwall.bias,lwall.bias,uwall.bias FILEthe name of the file on which to output these quantities=./0_COLVAR