[gmx-users] Re: [gmx-revision] Bug in minimization with long range

David Mobley dmobley at gmail.com
Thu Aug 17 18:56:53 CEST 2006


This went out to the revision list and I wanted to follow up on it, so
I figured this is the place to do it.

On 8/17/06, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
> Fixed bug where the long range forces where discarded during energy
> minization, normal mode analysis and TPI.

What branch did the fix go into? Is there any chance of getting a
patch for this for 3.3 posted in a convenient place (i.e. the

My main reason for asking is that I'm doing some things (probably
including normal mode analysis in the near future) where this will
probably be important, and I'd rather not have to upgrade to 3.3.1 or
later to have this fixed. I figure it would be less than ideal to have
to write a paper where I say, "I did all of the calculations except
the normal mode analysis and ... in GROMACS 3.3, but NMA and ... in
3.3.1," and I don't want to have to rerun all of my other calculations
that will be in the same paper in a later version of GROMACS.


> ________________________________________________________________________
> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> Dept. of Cell and Molecular Biology, Uppsala University.
> Husargatan 3, Box 596,          75124 Uppsala, Sweden
> phone:  46 18 471 4205          fax: 46 18 511 755
> spoel at xray.bmc.uu.se    spoel at gromacs.org   http://folding.bmc.uu.se
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> _______________________________________________
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> gmx-revision at gromacs.org
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