[gmx-developers] experimental force calculations

Berk Hess hess at kth.se
Tue Jun 19 17:15:12 CEST 2012

On 6/19/12 16:46 , 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.
I don't understand what you mean with "newer GPU code".
The old GPU code is OpenMM, the new one is not.
> 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?
Recently several electrostatics projects have started. I would suggest 
to use the PME call framework.

What method are you talking about?


> thanks

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