Decrease the time-step.
On Tue, Nov 3, 2015 at 3:00 PM, gozde ergin <gozdeeer...@gmail.com> wrote: > ---------- Forwarded message ---------- > From: gozde ergin <gozdeeer...@gmail.com> > Date: Tue, Nov 3, 2015 at 5:39 PM > Subject: NVT to NVE ensemble, energy drifting problem > To: mailing list Gromacs <gromacs.org_gmx-users@maillist.sys.kth.se> > > > Dear Gromacs user, > > I did some simulation in NVT ensemble now I need to switch and do some more > simulations in NVE ensemble. > What properties do I need to change in .mdp file to get a good energy > conversion? > I used the same properties like NVT without temperature coupling but my > potential and kinetic energy drifted a lot. > What should I do prevent this drifting? > > Here is my nvt.mdp: > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > > *integrator = md dt = > 0.002nsteps = 10000000 ; 20 nsnstxout > = 10000nstvout = 10000nstlog = > 10000nstenergy = 10000continuation = no > constraint_algorithm = lincs constraints = all-bonds > lincs_iter = 1 lincs_order = 4 ns_type > = grid nstlist = 5 rlist = > 1.2 rcoulomb = 1.2 rvdw = > 1.2 coulombtype = PME pme_order = > 4 fourierspacing = 0.16 tcoupl = > nose-hoovertc-grps = Systemtau_t = > 1.0ref_t = 300Pcoupl = Nopbc = > xyz DispCorr = EnerPres gen_vel = > yes gen_temp = 310 gen_seed = > -1 nstcomm = 10comm-mode = > Linearcomm-grps = System * > For nve, I just make the temperature coupling off and used the same > properties however as I mentioned my energy could not converged in 20 ns. > > Thanks in advance > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
