[gmx-users] Free energy optimisations

[Berk Hess]

>From: david.evans at ulsop.ac.uk
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: "gmx-users at gromacs.org" <gmx-users at gromacs.org>
>Subject: [gmx-users] Free energy optimisations
>Date: Mon, 6 Sep 2004 11:23:31 +0100
>
>Hello,
>
>In googling for something else, I found this posting
>http://www.gromacs.org/pipermail/gmx-revision/2004-August/000004.html
>
>which says that there have been improvements to the code for doing TI
>calculations.
>Would it possible for these changes to be posted here, or mailed to
>me privately if they are too extensive. I'll do my best to test them
>on my systems and report back any problems.

This is only a performance improvement, but it can improve the performance
of free-energy simulations in water a lot.
It is a very simple change in the neighborsearch code, there are no 
problems.

If you want to use it you can get Gromacs from CVS.
Note that this is development code, it is not guaranteed to be problem-free,
but I use it from my production runs:
http://www.gromacs.org/developer/cvs_usage.php

Berk.

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