[gmx-developers] Fwd: fixed "3.3.3"?

XAvier Periole x.periole at rug.nl
Tue Jul 28 10:45:52 CEST 2009

Dear David,

Why don't you use your own version? It is often that we do this! Changes
do not make it always into the "official" version and especially if  
they are
in development.

You can also install your own modified version on a super-computer! If
there are special compilation issues, you can ask the administrator to
provide the script they used to install the "official" version. I've  
done this
a few times, they were always happy to help.

For publication you can state that you use the gmx-3.3.X version where
this and that have been implemented. It should not be a problem.


On Jul 27, 2009, at 11:32 PM, David Mobley wrote:

> All,
> Is there any chance of getting an "official" patch released for  
> 3.3.3 that fixes the mdrun bug I have pointed out in the past, or  
> perhaps an official, super-minor point release? I can provide the  
> patch -- I'd just like it posted somewhere official.
> The reason for this is that I'm trying to get some supercomputing  
> folks to install the software system-wide, and they are reluctant to  
> do it for my own "custom code" but I can probably get them to do it  
> if it's an "official" patch.
> I realize the developers are probably less than enthusiastic about  
> doing anything further with 3.3.x. But I've got some free energy  
> projects going in my own group and with some others that use tools  
> that work only with 3.3.x, not 4.0.x. Additionally, we are reluctant  
> to switch to 4.0.x without doing a lot of testing of the free energy  
> components (which is yet another reason why we need a patched 3.3.x  
> to compare to), given the number of times we were burned by free  
> energy bugs in 3.3.x.
> Thanks for your help.
> 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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