[gmx-developers] modifing nonbonded interactions

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Sat Oct 18 22:43:25 CEST 2008

On Sat, 18 Oct 2008, Nazish Hoda wrote:

NH> Hi all,
NH> I am trying to modify the source code for nonbonded interactions.
NH> I have made changes to the nb_kernelxxx_c.c subroutines. Everything works
NH> fine when I call these subroutines explicitly from the subroutine
NH> nonbonded.c.
NH> In the actual code these subroutines are called using a function pointer
NH> kernelptr, which I am sure refer to the subroutines nb_kernelxxx_c.c
NH> But when I use this kernelptr, it somehow refers to the earlier subroutines
NH> (not to the one I have modified.).
NH> I think I need to put one of the object file in some different directory.
NH> I have not been able to figure this out and am struggling on this for few
NH> weeks. If any of the developer can let me know it will save lots of my time.

have you looked at the mknb.c utility code and what it does?


NH> I think the code was written by David, Erik, and Berk. I would really
NH> appreciate if any one of you can help me with this.
NH> Thanks, Nazish.
NH> _______________________________________________
NH> gmx-developers mailing list
NH> gmx-developers at gromacs.org
NH> http://www.gromacs.org/mailman/listinfo/gmx-developers
NH> Please don't post (un)subscribe requests to the list. Use thewww interface
NH> 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