cg.LammpsTraj = '/home/cask0/home/tsanyal/benwat/data/gromacs/NB50NW450/NB50NW450_prod.lammpstrj.gz' cg.Prefix = 'matchEne' # local density potential params cg.LDCutBW = 7.5 # can change to BB, WW, BW etc to experiment cg.LD_Delta = 1.2 cg.RhoMin = 0 cg.RhoMax = cg.NB testLDKnots = 2 * (1 - 0.3 * np.linspace(0, cg.NB, cg.NLDKnots)) # box length LammpsTrj = pickleTraj(cg.LammpsTraj, Verbose = True) cg.BoxL = LammpsTrj.FrameData['BoxL'] print 'Making system...' Sys = cg.makeSys() sumfile = '/home/cask0/home/tsanyal/benwat/data/cgff/NB50NW450_init/NB50NW450_SP_sum.txt' # load in converged pair splines or 0 pair potential from NB50NW450 and test LD Knots SP_BB = Sys.ForceField[0] ; SP_WW = Sys.ForceField[1] ; SP_BW = Sys.ForceField[2] LD = Sys.ForceField[-1] for P in [SP_BB, SP_WW, SP_BW]: P.SetParam(Knots = [0.] * cg.NSPKnots) #P.SetParam(**pp.parseParam(sumfile, P.Name)) LD.SetParam(Knots = testLDKnots) Sys.ForceField.Update() Sys.TempSet = 300.0 sim.system.init.positions.CubicLatticeFill(Sys, Random = 0.1) sim.system.init.velocities.Canonical(Sys, Temp = 298.0) Int = Sys.Int Sys.Measures.VerboseOutput(StepFreq = 100) # export to lammps sim.export.lammps.LammpsExec = 'lmp_tsanyal' Trj, TrjFile = sim.export.lammps.MakeLammpsTraj(Sys = Sys, Prefix = cg.Prefix, NStepsMin = 1000, NStepsEquil = 10000, NStepsProd = 10000, WriteFreq = 100)
#/usr/bin/env python
import os, sys
import numpy as np
import pickleTraj
sys.path.append('../')
import cgmodel
cgmodel.doMinimize = False
cgmodel.NB = 50 ; cgmodel.NW = 450
cgmodel.LDCutBW = 7.8
cgmodel.LammpsTraj = '/home/cask0/home/tsanyal/benwat/data/gromacs/NB50NW450/NB50NW450_npt.lammpstrj.gz'
cgmodel.Prefix = 'test'
trj = pickleTraj(cgmodel.LammpsTraj, Verbose = True)
cgmodel.BoxL = trj.FrameData['BoxL']
Sys = cgmodel.makeSys()
cgmodel.runSrel(Sys = Sys)
