[gmx-users] Hbonds and PBC

[Steven Neumann]

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
>> 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 and see.
>
> -Justin
>
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