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

Michael Shirts mrshirts at gmail.com
Tue Jul 28 16:05:42 CEST 2009

> Message: 1
> Date: Tue, 28 Jul 2009 10:45:52 +0200
> From: XAvier Periole <x.periole at rug.nl>
> Subject: Re: [gmx-developers] Fwd: fixed "3.3.3"?
> To: Discussion list for GROMACS development
>        <gmx-developers at gromacs.org>
> Message-ID: <145EC13D-F5DF-48BC-A942-A0BD91C1F652 at rug.nl>
> Content-Type: text/plain; charset=US-ASCII; format=flowed; delsp=yes
> 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.

I think the point is that if Gromacs is intended to be a tool for
other researchers to use, rather than just a set of useful code that a
few developers pass around and make available for people to use "as
is", there has to be a certain level of bug support.  Most groups just
don't have the resources to validate and fix an entire distribution,
going through all the reported bugs and seeing if they are still in
the older code. But note that he's offering to do the patch -- he just
is asking for Gromacs support to make it official.

> 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.

I think the point is that in his case, they weren't.  He -could-
probably get them to do it, but it would be preferable if there was
another way.

Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia

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