Dear all, The production run of DPPC bilayer with 128 lipids and 3655 water and some solvent molecules is halting without completion.As justin suggested ,i changed the columb type from cut-off to PME.It keeps on running for hours together.The system is well equilibriated and i found no issues or warnings with starting structure.But still i dont know why the production run is not getting completed.I hereby attached mdp file.Please suggest me which parameter do i need to correct,
-------------------------------------- title = cla cpp = cpp; the c pre-processor constraints = all-bonds integrator = md dt = 0.002 ; ps ! nsteps = 2500 ; total 50 ps. nstcomm = 1 nstxout = 2500 ; collect data every 1 ps nstvout = 0 nstfout = 0 nstlist = 10 ns_type = grid rlist = 1.4 coulombtype = PME rcoulomb = 1.4 rvdw = 1.4 fourierspacing = 0.12 fourier_nx = 0 fourier_ny = 0 fourier_nz = 0 pme_order = 4 ewald_rtol = 1e-5 optimize_fft = yes ; Berendsen temperature coupling is on in two groups Tcoupl = berendsen tau_t = 0.1 0.1 tc-grps = DPPC SOL ref_t = 300 300 ; Pressure coupling is on Pcoupl = berendsen pcoupltype = isotropic tau_p = 0.5 compressibility = 4.5e-5 ref_p = 1.0 ; Generate velocites is on at 300 K. gen_vel = yes gen_temp = 300.0 gen_seed = 173529 thanks in advance. -varsha _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
