[gmx-users] Fwd: NVT to NVE ensemble, energy drifting problem
Vitaly V. Chaban
vvchaban at gmail.com
Tue Nov 3 19:28:17 CET 2015
Decrease the time-step.
On Tue, Nov 3, 2015 at 3:00 PM, gozde ergin <gozdeeergin at gmail.com> wrote:
> ---------- Forwarded message ----------
> From: gozde ergin <gozdeeergin at 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 at 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:
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> *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
> --
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