[gmx-users] Decreasing of the box size during membrane protein simulation
jmsstarlight at gmail.com
Tue Jan 29 06:04:25 CET 2013
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 ?
2013/1/28 Justin Lemkul <jalemkul at vt.edu>:
> On 1/28/13 8:45 AM, James Starlight wrote:
>> 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 A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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