[gmx-users] Decreasing of the box size during membrane protein simulation

[James Starlight]

Its intresting that on the same system which was equilibrated longer
the decrease on the Z dim was smaller (from 10 to 9nm). By the way
does it possible to simulate membrane proteins (with explicit
membrane) in the nvt enssemble without explicit barostat ? What
options in the mdp should be added for such simulation ?


James

2013/1/28 Justin Lemkul <jalemkul at vt.edu>:
>
>
> On 1/28/13 8:45 AM, James Starlight wrote:
>>
>> Justin,
>>
>> yes, 2 A for C atoms.
>>
>> The dims are 8.68740   8.41864  10.00000
>>
>
> Well, with such a dramatic change, it should be fairly easy to simply watch
> the trajectory and see what went wrong.
>
>
> -Justin
>
> --
> ========================================
>
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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