[gmx-users] Re: Advantage of NPT over NVT?
Mark.Abraham at anu.edu.au
Wed Oct 14 10:56:15 CEST 2009
Vitaly V. Chaban wrote:
> If your model gives a correct fluid density with NPT, use NPT. If it
> does not, then use NVT.
> This is a quick practical guide, not not read much. :)
Sounds dangerous :-) If the model produces a wrong density, you'd want
to be reasonably confident your observable is not linked to the
underlying cause, before just proceeding at NVT... Sounds like a really
easy criticism for a reviewer to knock back a paper on.
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