integrator = md ; MD tinit = 0 ; initial time dt = 0.5E-3 ; time step(ps) nsteps = 400000 ;number of steps nstcomm = 1 ; reset c.o.m. motion nstxout = 1000 nstvout = 1000 nstfout = 0 nstlog = 1000 nstenergy = 1000 nstcalcenergy = 100 nstxtcout = 100 xtc_precision = 1000 ns_type = grid ; pairlist method nstlist = 1 ; update pairlist rlist = 0.8 ; cut-off for ns PBC = xyz periodic_molecules = yes constraints = none vdwtype = cut-off rvdw = 0.8 ; cut-off for vdw coulombtype = cut-off rcoulomb = 0.8 ; cut-off for coulomb pme_order = 6 ewald_rtol = 1E-6 Tcoupl = Nose-Hoover ; temperature coupling tc-grps = System ref_t = 300 tau_t = 1 Pcoupl = no ; pressure bath gen_vel = yes ; generate initial velocities gen_temp = 300 ; initial temperature gen_seed = 1993 ; random seed