Vitaly V. Chaban wrote:
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.
Sure. Having demonstrated it's OK is the important thing. The original
context was advice to a newcomer, who might well not appreciate that
point. :-)
Mark
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