[gmx-developers] modifing nonbonded interactions

David van der Spoel spoel at xray.bmc.uu.se
Sat Oct 18 23:04:28 CEST 2008

Axel Kohlmeyer wrote:
> On Sat, 18 Oct 2008, Nazish Hoda wrote:
> NH> Hi all,
> NH> 
> 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> 
> 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> 
> 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?

How about using table potentials?

> axel.
> NH> 
> 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> 
> NH> Thanks, Nazish.
> NH> 
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> NH> 

David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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