[gmx-developers] The development of a new implementation of RahmanParrinello.

David spoel at xray.bmc.uu.se
Sun Oct 9 09:08:17 CEST 2005

On Sun, 2005-10-09 at 00:48 +0200, ramon at juguete.quim.ucm.es wrote:
> Thanks.
> I am interested in helping to develop a reversible Rahman 
> Parrinello implementation. I am modifying Gromacs by adding
> iterations. This brings the desired stability in the conservation
> of H, but at the cost of some performance. I do not think that this
> is the code that Gromacs should have. Would be a contribution of 
> Rahman Parrinello reversible and non iterative code be welcome?

Absolutely, but it is good to coordinate the efforts. Right now Michael
Shirts and Michel Cuendet have shown interest in improving the
integrators, and Erik and I have applied for a CECAM workshop next year
to work on improving simultaneously the performance and accuracy of
GROMACS. Meanwhile maybe you can contact these two guys directly,
although it would be good to keep discussions on the list.

> Ramon
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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://xray.bmc.uu.se/~spoel

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