Re: Simulating air with NAMD

From: Mark Abraham (
Date: Sun May 06 2007 - 20:18:57 CDT

JC Gumbart wrote:
> Sorry, I just realized I was thinking 22.4 mol/L for air! Obviously,
> this is too high, it's 22.4 L/mol at STP.
> No wonder my number seemed high. You will actually have 27 molecules in
> a 100x100x100 Ang^3 box. That is pretty much impossible to simulate and
> expect anything meaningful.

Certainly impossible with a condensed-phase force field. However with
non-bonded potentials optimized for gas-phase, I can't think of a
principle that would be violated by such a simulation. Whether there
exists such a force field already is a matter for a literature search,
unless anybody already knows of such a thing.


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