[gmx-users] Re: Advantage of NPT over NVT?

Mark Abraham 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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