[gmx-users] g_hbond and fluor

Alvaro Cortes alvarocortesc at gmail.com
Tue Oct 13 01:13:16 CEST 2009

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?

Thank you in advance.

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