[gmx-users] Hbonds and PBC
s.neumann08 at gmail.com
Tue Jun 12 16:45:21 CEST 2012
Thank you! I will find out!
On Tue, Jun 12, 2012 at 3:41 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> 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
>> 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 and see.
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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