For the record, I wanted to point out that there is a semi-official GROMACS 3.3.4 (really, a patch) with link below. <br><br>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).<br>
<br>Thanks,<br>David<br><br><br><div class="gmail_quote">---------- Forwarded message ----------<br>From: <b class="gmail_sendername">Erik Lindahl</b> <span dir="ltr"><<a href="mailto:lindahl@cbr.su.se">lindahl@cbr.su.se</a>></span><br>
Date: Wed, Jul 29, 2009 at 2:05 AM<br>Subject: Re: md.c for 3.3.3<br>To: David L Mobley <<a href="mailto:dlmobley@uno.edu">dlmobley@uno.edu</a>>, Michael Shirts <<a href="mailto:mrshirts@gmail.com">mrshirts@gmail.com</a>><br>
Cc: Berk Hess <<a href="mailto:hessb@mpip-mainz.mpg.de">hessb@mpip-mainz.mpg.de</a>><br><br><br>Hi,<br>
<br>
Despite david (van der spoel) saying that patch was for 3.3, it<br>
appears to have been against 3.2.x.<br>
<br>
Anyway, I made a diff against version 1.112 of md.c and ported just<br>
those changes to the latest release-3-3-patches branch, and also<br>
updated the config.guess/sub files if you want to compile it on newer<br>
machines. However, this probably means you should test it first...<br>
<br>
I'm on vacation this week, with the bandwidth being pretty sucky for<br>
some reason, so I'll leave the testing up to you guys. I put a new<br>
distribution at<br>
<br>
<a href="ftp://ftp.gromacs.org/pub/gromacs/gromacs-3.3.4.tar.gz" target="_blank">ftp://ftp.gromacs.org/pub/gromacs/gromacs-3.3.4.tar.gz</a><br>
<br>
Let me know asap if it doesn't work so we can pull/fix it!<br>
<br>
Cheers,<br>
<br>
Erik<br>
<br>
On Jul 29, 2009, at 12:18 AM, David Mobley wrote:<br>
<br>
> Erik,<br>
><br>
> Here's the fixed md.c for 3.3.3. It is a one-line fix and is<br>
> commented with DLM.<br>
><br>
> Please note that the basic fix was developed by you guys in this<br>
> Bugzilla: <a href="http://bugzilla.gromacs.org/show_bug.cgi?id=26" target="_blank">http://bugzilla.gromacs.org/show_bug.cgi?id=26</a><br>
><br>
> Thanks,<br>
> David<br>
><br>
> David Mobley, Ph.D.<br>
> Assistant Professor of Chemistry<br>
> University of New Orleans<br>
> New Orleans, LA 70148<br>
> <a href="mailto:dlmobley@uno.edu">dlmobley@uno.edu</a><br>
> Office 504-280-6445<br>
> Fax 504-280-6860<br>
><br>
><br>
> <md.c><br>
><br>
<br>
<br>
</div><br>