Project ID: plumID:21.049
Source: 2ad_inter/plumed.3.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 one or multiple torsional angles. 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 one or multiple torsional angles. 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
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=3 WALKERS_N=4 WALKERS_DIR=. OUTFILE=1_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
PATHCVThis action is not part of PLUMED and was included by using a LOAD command More details LABEL=pcv0 ARG=phi,psi INFILE=in0_path.input FIXED=21,40 HALFLIFE=-1 PACE=0 OUTFILE=0_PATH PATHCVThis action is not part of PLUMED and was included by using a LOAD command More details LABEL=pcv1 ARG=phi,psi INFILE=in1_path.input FIXED=21,40 HALFLIFE=-1 PACE=0 OUTFILE=1_PATH s: CUSTOMCalculate a combination of variables using a custom expression. More details NUMERICAL_DERIVATIVES ARGthe values input to this function=pcv0.s,pcv0.z,pcv1.s,pcv1.z VARthe names to give each of the arguments in the function=s0,z0,s1,z1 FUNCthe function you wish to evaluate=((1/z0)/(1/z0+1/z1))*s0+((1/z1)/(1/z0+1/z1))*s1 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO aux: PATHCVThis action is not part of PLUMED and was included by using a LOAD command More details ARG=phi,psi GENPATH=0,10,0,-1.0,-0.6,0.7,1.0 OUTFILE=AUX z: CUSTOMCalculate a combination of variables using a custom expression. More details NUMERICAL_DERIVATIVES ARGthe values input to this function=aux.s VARthe names to give each of the arguments in the function=z FUNCthe function you wish to evaluate=z PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO MOVINGRESTRAINTAdd a time-dependent, harmonic restraint on one or more variables. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=steer ARGthe labels of the scalars on which the bias will act=pcv.s STEP0This keyword appears multiple times as STEPx with x=0,1,2,=00000 AT0ATx is equal to the position of the restraint at time STEPx=1.0 KAPPA0KAPPAx is equal to the value of the force constants at time STEPx=1500.0 STEP1This keyword appears multiple times as STEPx with x=0,1,2,=10000 AT1ATx is equal to the position of the restraint at time STEPx=0.5 ... MOVINGRESTRAINT
MOVINGRESTRAINTAdd a time-dependent, harmonic restraint on one or more variables. More details ... LABELa label for the action so that its output can be referenced in the input to other actions=repel ARGthe labels of the scalars on which the bias will act=z STEP0This keyword appears multiple times as STEPx with x=0,1,2,=00000 AT0ATx is equal to the position of the restraint at time STEPx=0.5 KAPPA0KAPPAx is equal to the value of the force constants at time STEPx=1500.0 STEP1This keyword appears multiple times as STEPx with x=0,1,2,=10000 AT1ATx is equal to the position of the restraint at time STEPx=0.5 ... MOVINGRESTRAINT
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,steer.bias,tube.bias,repel.bias,philwall.bias,phiuwall.bias,psilwall.bias,psiuwall.bias,lwall.bias,uwall.bias FILEthe name of the file on which to output these quantities=./1_COLVAR