[gmx-developers] experimental force calculations

Carsten Kutzner ckutzne at gwdg.de
Tue Jun 19 17:04:31 CEST 2012

Hi Andy,

On Jun 19, 2012, at 4:46 PM, Andy Somogyi wrote:

> Hi
> I am doing research in an new way of calculating long range forces, and looking for some advice on how to best implement it in Gromacs. 
> This method will share many similarities with the fast multipole method (at least in terms of a distributed hierarchal data structure) , and will use a both MPI and GPU. 
> I noticed the newer GPU code is all based on OpemMM. 
> As a starting template, would you suggest following the style used in the existing PME code, or the new OpenMM code, or something else entirely?
You might want to base new code on the soon to be released 4.6 version which
has native GPU acceleration (i.e. no OpenMM needed). At the moment, you can 
get the code from the git repository "nbnxn_hybrid_acc".


> thanks
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Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302

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