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

[Vitaly V. Chaban]

> 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.

Mark,

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.

Vitaly