[gmx-users] Fwd: md.c for 3.3.3
dlmobley at uno.edu
Tue Feb 9 19:49:58 CET 2010
For the record, I wanted to point out that there is a semi-official GROMACS
3.3.4 (really, a patch) with link below.
The reason this is called "3.3.4" is that I'm working with some
supercomputing folks who sort of refused to install my bugfixed version of
3.3.3 site-wide unless it was an official point release, so I asked Eric to
post something somewhere called gromacs 3.3.4 so that I could refer them to
it. (This also simplifies things because people who want to reproduce
calculations with my bugfixed version of 3.3.3 then don't have to be pointed
to a specific cvs date and instead can just get 3.3.4).
---------- Forwarded message ----------
From: Erik Lindahl <lindahl at cbr.su.se>
Date: Wed, Jul 29, 2009 at 2:05 AM
Subject: Re: md.c for 3.3.3
To: David L Mobley <dlmobley at uno.edu>, Michael Shirts <mrshirts at gmail.com>
Cc: Berk Hess <hessb at mpip-mainz.mpg.de>
Despite david (van der spoel) saying that patch was for 3.3, it
appears to have been against 3.2.x.
Anyway, I made a diff against version 1.112 of md.c and ported just
those changes to the latest release-3-3-patches branch, and also
updated the config.guess/sub files if you want to compile it on newer
machines. However, this probably means you should test it first...
I'm on vacation this week, with the bandwidth being pretty sucky for
some reason, so I'll leave the testing up to you guys. I put a new
Let me know asap if it doesn't work so we can pull/fix it!
On Jul 29, 2009, at 12:18 AM, David Mobley wrote:
> Here's the fixed md.c for 3.3.3. It is a one-line fix and is
> commented with DLM.
> Please note that the basic fix was developed by you guys in this
> Bugzilla: http://bugzilla.gromacs.org/show_bug.cgi?id=26
> David Mobley, Ph.D.
> Assistant Professor of Chemistry
> University of New Orleans
> New Orleans, LA 70148
> dlmobley at uno.edu
> Office 504-280-6445
> Fax 504-280-6860
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