[gmx-developers] experimental force calculations

Andy Somogyi andy.somogyi at gmail.com
Tue Jun 19 16:46:18 CEST 2012


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?


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