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

Vitaly V. Chaban vvchaban at gmail.com
Wed Oct 14 14:47:41 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.


It sounds dangerous if the model is not thoroughly tested. If you know
that the model is OK using NVT, but it gives a bit wrong density with
NPT - this is an argument to select the first ensemble. Such behaviour
is peculiar to a big number of "rigid particle" models.


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