[gmx-developers] Using C++ with Gromacs
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.
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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.
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