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
--
========================================
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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