[gmx-users] Different nstxout and nstvout in mdp file gives totally different trajectory
jia_11_osu at yahoo.com
Mon Oct 8 15:07:28 CEST 2007
I am using gromacs-3.2.1, and PME. Is that the
--- van Bemmelen
<J.J.M.vanBemmelen at student.TUDelft.NL> wrote:
> Hi Tanping,
> This may seem irrelevant, but are you using PME? And
> which version of
> GROMACS is it?
> >Date: Sun, 7 Oct 2007 08:46:04 -0700 (PDT)
> >From: Tanping Li <jia_11_osu at yahoo.com>
> >Subject: Re: [gmx-users] Different nstxout and
> nstvout in mdp file
> > gives totally different trajectory
> >To: Discussion list for GROMACS users
> <gmx-users at gromacs.org>
> <288295.42898.qm at web51706.mail.re2.yahoo.com>
> >Content-Type: text/plain; charset=iso-8859-1
> >Dear Tsjerk,
> >Thanks for your help.
> >I run the two jobs on a cluster, maybe on different
> >After just a few hundreds ps, the coordinates of
> the system
> >differs a lot. When I calculate the distance
> between two
> >atoms, there is about 1.5A difference;
> >Everything else in mdp file is exactly same.
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