[gmx-users] Is vacuum simulation NVT?

Justin Lemkul jalemkul at vt.edu
Tue Dec 11 14:34:25 CET 2012

On 12/11/12 2:09 AM, Jong Wha Lee wrote:
> Dear Gromacs users,
> Is a vacuum md simulation an NVT simulaton? As the pressure and energy are
> not fixed, I think that the only option left is NVT. But without pbc, the
> volume would not have been defined. Can it still be called NVT?

In the absence of PBC, you simply have an infinite system.  In a loose sense, 
that may be NVT, but V is infinite, so whether or not you can consider that to 
be constant or not is theoretical math above what I know :)



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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