[gmx-users] Hbonds and PBC
Justin A. Lemkul
jalemkul at vt.edu
Tue Jun 12 16:41:51 CEST 2012
On 6/12/12 10:39 AM, Steven Neumann wrote:
> Dear Gmx Users,
> Do I have to get rid of pbc from my trajectory in order to calculate number of
> hydrogen bonds using g_hbond? I mean: Does pbc has any influence on the number
> of hydrogen bonds?
Nearly all Gromacs analysis tools deal with periodicity. g_hbond only needs to
measure simple distances and angles, which should be unaffected by PBC. Try it
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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