[gmx-users] g_hbond -sel
hritz at seneca.science.upjs.sk
Fri Dec 16 15:26:02 CET 2005
I visualized my MD in VMD and I see there very often formation of hydrogen
bond between N-H group of Trp (donor) and OB-H of FMNO (acceptor)
However when I put the atom numbers of N H OB into selected.ndx
starting with [ selected ]
and try ti find when this H-bond exists by g_hbond with options -sel -num
it always gives me 0 for all times. I tried also to increase -a -r
but nothing changed. It looks like it does not accept atom OB of FMN as
possible hydrogen bond acceptor. On the other hand with -sel option it
should not care about atom types.
Can You write me if I am making something wrong, or is it known bug?
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