[gmx-developers] Using C++ with Gromacs
peastman at stanford.edu
Wed May 7 23:14:27 CEST 2008
On May 7, 2008, at 2:01 PM, Yang Ye wrote:
> I am not sure what level of integration you desires with OpenMM.
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().
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