Alvaro Cortes wrote:
Hi all.
I'm new at the list so i don't know if something similar has been
discussed before.
I tried to search in the archives, but i can't find something similar.
I have a doubt about g_hbond and fluor acceptors. As i can see in the
code, no parsing of F atoms is done in search_acceptors function in
gmx_hbond.c, so i added "|| ((*top->atoms.atomname[n])[0] == 'F') ||"
between oxygen and nitrogen parsing. This results in an increase of
the number of hbonds reported by the program but i dont know if this
little change is enough or even correct.
Someone can bring me light in this stuff?
I think it should be correct. Obviously it would be good to be more
flexible without the need for user programming. In some contexts one
might want to look for C-H ... 0 bonds as well and even N-H ... Aromatic
interactions.
Thank you in advance.
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--
David.
________________________________________________________________________
David van der Spoel, PhD, Professor of Biology
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[email protected] [email protected] http://folding.bmc.uu.se
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