There seems to be an environment variable NO_SHAKE_ERROR
Berk.
From: "David Mobley" <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <[email protected]>
To: "Discussion list for GROMACS users" <[email protected]>
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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