[gmx-users] g_hbond and fluor
alvarocortesc at gmail.com
Tue Oct 13 01:13:16 CEST 2009
I'm new at the list so i don't know if something similar has been
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]) == '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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