[gmx-developers] Using C++ with Gromacs

[Axel Kohlmeyer]

On Wed, 7 May 2008, Peter Eastman wrote:

PE> On May 7, 2008, at 2:01 PM, Yang Ye wrote:
PE> 
PE> >I am not sure what level of integration you desires with OpenMM.
PE> 
PE> Hi Yang,
PE> 
PE> The goal is to produce a version of mdrun that, based on a single flag, can
PE> either use the built in routines for calculating forces and doing
PE> integration, or alternatively can simply invoke OpenMM to do all of that

peter,

PE> (running all the calculations on a GPU).  Effectively what this means is
PE> that I'm writing an alternate version of do_md().

why don't you just add a C API to your library _within_ 
your library and then just link with it? 

that would avoid having to add c++ support to gromacs altogether.

cheers,
   axel.

PE> 
PE> Peter
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-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
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