HI gmx-users, Iam simulating POPC lipids in water,I have done minimisation,equilibration and production, Till 2ns ran fine but when iam trying to run 2.5 ns run mid of the simulation at 18650 step it crashed and showed error Pls suggest me my md.mdp file is
title = popc_prod constraints = all-bonds integrator = md dt = 0.002 ; ps ! nsteps = 250000 ; total 50 ps. nstcomm = 1 nstxout = 100 nstlog = 100 nstenergy = 100 nstlist = 10 ns_type = grid rlist = 0.9 coulombtype = PME rcoulomb = 0.9 rvdw = 1.4 pbc = xyz ; Berendsen temperature coupling is on in two groups Tcoupl = Berendsen tc-grps = POPC SOL tau_t = 0.1 0.1 ref_t = 323 323 ; Anisotropic pressure coupling is now on Pcoupl = berendsen pcoupltype = anisotropic tau_p = 1.0 1.0 1.0 0 0 0 compressibility = 4.5e-5 4.5e-5 4.5e-5 0 0 0 ref_p = 1.0 1.0 1.0 0 0 0 ; Energy monitoring energygrps = POPC SOL ; Generate velocites is on at 300 K. gen_vel = no gen_temp = 323 gen_seed = 173529 Thanks in advance~ ~ ~
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