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.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
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