[gmx-users] turn off pdb output
gmx3 at hotmail.com
Tue Mar 20 16:29:10 CET 2007
There seems to be an environment variable NO_SHAKE_ERROR
>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
>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.
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