[gmx-users] g_hbond -hx bug ?
Marie-Pierre.Durrieu at ibpc.fr
Wed Jun 14 23:48:58 CEST 2006
I have a problem with the option -hx of g_hbond in the
3.3.99_development_20060306 version of GROMACS.
Indeed I have a 75-residue long helicoidal protein, and I expected to
obtain between 40 and 50 hbonds between residues n,n+4. But g_hbond gave
me about 10 (n,n+4) hbonds, whereas more than 40 (n,n>6) hbonds were
found, which is abnormally high.
I have modified gmx_hbond.c at line 1922, by changing :
It seems to me that id and ia refer to donor and acceptor indexes, and not
to the main index required by top.atoms.atom.`
With this modification I obtain more sensible results.
As I'm not a specialist in C, I may be wrong. So I would like to know if
my modification makes any sense.
Thanks in advance,
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