[gmx-users] Interaction across PBC

[Steven Neumann]

Thank you.

Steven


On Tue, Apr 23, 2013 at 1:23 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 4/23/13 6:37 AM, Steven Neumann wrote:
>
>> Dear Gmx users,
>>
>>
>> My protien has got some strong acidic and strong basic parts. I fold and
>> unfold my protein with different temperaturss. I bserved high affinity of
>> those regions towards each other, they are very close to each other over
>> the simulation.
>>
>> How can I possibly check whether my two regions do not interact across the
>> boundary conditions with such high affinity?
>>
>>
> g_mindist -pi with a suitable index group.
>
> -Justin
>
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> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
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