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). Thanks, David ---------- Forwarded message ---------- From: Erik Lindahl <[email protected]> Date: Wed, Jul 29, 2009 at 2:05 AM Subject: Re: md.c for 3.3.3 To: David L Mobley <[email protected]>, Michael Shirts <[email protected]> Cc: Berk Hess <[email protected]> Hi, 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 distribution at ftp://ftp.gromacs.org/pub/gromacs/gromacs-3.3.4.tar.gz Let me know asap if it doesn't work so we can pull/fix it! Cheers, Erik On Jul 29, 2009, at 12:18 AM, David Mobley wrote: > Erik, > > 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 > > Thanks, > David > > David Mobley, Ph.D. > Assistant Professor of Chemistry > University of New Orleans > New Orleans, LA 70148 > [email protected] > Office 504-280-6445 > Fax 504-280-6860 > > > <md.c> >
-- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
