[gmx-users] turn off pdb output

[David Mobley]

Erik, Berk,

> Hi David,
>
> It doesn't matter - we just check if it is set at all, i.e. whether
> getenv("NO_SHAKE_ERROR") returns NULL or not.

I still get PDB files written out due to shake errors using mdrun
-rerun in 3.3 when running after doing "setenv NO_SHAKE_ERROR".

David

>
> Cheers,
>
> Erik
>
>
> On Mar 22, 2007, at 12:59 AM, David Mobley wrote:
>
> > Berk,
> >
> > What value does this need to be set to for it to work?
> >
> > Thanks,
> > David
> >
> >
> > On 3/20/07, Berk Hess <gmx3 at hotmail.com> wrote:
> >>
> >> There seems to be an environment variable NO_SHAKE_ERROR
> >>
> >> Berk.
> >>
> >>
> >> >From: "David Mobley" <dmobley at gmail.com>
> >> >Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> >> >To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
> >> >Subject: [gmx-users] turn off pdb output
> >> >Date: Mon, 19 Mar 2007 10:28:42 -0700
> >> >
> >> >All,
> >> >
> >> >Under some circumstances, mdrun writes out pdb files with
> >> previous and
> >> >current coordinates. Is there some way I can turn this off?
> >> >
> >> >For reasons I'd rather not explain, I'm reprocessing a single
> >> >precision trajectory using the double precision version of mdrun,
> >> and
> >> >this results in pdb files being written every step. For obvious
> >> >reasons, I would like to avoid this.
> >> >
> >> >Thanks,
> >> >David
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