Dear justin, As you suggested i have changed the coloumb type to PME and set pme_order to 5 as said in the mailing list as it will increase the accuracy.But then the simulation is not getting completed.Its taking hours together.Normally what's the running time for a lipid bilayer?I dint find anything wrong with the topology as it is downloaded from tielman's website.it is also well equilibriated.Kindly give me your suggestions.My mdp.file is below:
title = Yo cpp = cpp include = define = integrator = md tinit = 0 dt = 0.005 nsteps = 50000 init_step = 0 comm-mode = Linear nstcomm = 1 comm-grps = system nstxout = 200 nstvout = 0 nstfout = 0 nstcheckpoint = 1000 nstlog = 100 nstenergy = 100 nstxtcout = 1000 xtc-precision = 1000 nstlist = 10 ns_type = grid pbc = xyz rlist = 1.0 domain-decomposition = no coulombtype = PME rcoulomb-switch = 0 rcoulomb = 1.0 epsilon-r = 1 vdw-type = Cut-off rvdw-switch = 0 rvdw = 1.0 DispCorr = EnerPres table-extension = 1 fourierspacing = 0.12 Pcoupl = berendsen Pcoupltype = semiisotropic tau_p = 0.5 0.5 0.5 compressibility = 4.5e-5 4.5e-5 4.5e-5 ref_p = 1.0 1.0 1.0 andersen_seed = 815131 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
