[gmx-developers] Using C++ with Gromacs

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Wed May 7 22:55:46 CEST 2008

On Wed, 7 May 2008, Peter Eastman wrote:

PE> On May 7, 2008, at 2:01 PM, Yang Ye wrote:
PE> >I am not sure what level of integration you desires with OpenMM.
PE> Hi Yang,
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


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.


PE> Peter
PE> _______________________________________________
PE> gmx-developers mailing list
PE> gmx-developers at gromacs.org
PE> http://www.gromacs.org/mailman/listinfo/gmx-developers
PE> Please don't post (un)subscribe requests to the list. Use thewww interface
PE> or send it to gmx-developers-request at gromacs.org.

Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
If you make something idiot-proof, the universe creates a better idiot.

More information about the gromacs.org_gmx-developers mailing list