[gmx-users] How to modify the code g_hbond to analyze the non-traditional hydrogen bonds like C-H...O

[David van der Spoel]

On 2013-06-30 11:34, Wu Chaofu wrote:
> Dear gmxers,
> I want to analyze the non-traditional hydrogen bonds like C-H...O. To my
> best knowledge, the g_hbond code can be used for traditional hydrogen bonds
> but not for our case. One possible solution is to modify the g_hbond code
> to include the non-traditional hydrogen bonds. However, the code is too
> long and too complex to understand for me, a non-programmer. Could you give
> me hints to cope with this, please? Thank you very much for any replies!
> Yours sincerely,
> Chaofu Wu
>
g_hbond will be rewritten from scratch more or less for 5.0 therefore I 
would like to try to discourage modifications.

That said, a small hack in
search_donors()
should do the trick.

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