[gmx-developers] Using C++ with Gromacs

[Peter Eastman]

On May 7, 2008, at 2:01 PM, Yang Ye wrote:

> I am not sure what level of integration you desires with OpenMM.

Hi Yang,

The goal is to produce a version of mdrun that, based on a single  
flag, can either use the built in routines for calculating forces and  
doing integration, or alternatively can simply invoke OpenMM to do all  
of that (running all the calculations on a GPU).  Effectively what  
this means is that I'm writing an alternate version of do_md().

Peter