Re: [AMBER] Irregularity in box during md

From: Bill Ross <ross.cgl.ucsf.edu>
Date: Tue, 10 Feb 2009 09:24:12 -0800 (PST)

> constant volume molecular dynamics
> ...
> distorted distribution of water molecules around the peptide.

Vdw voids are created by water placement. They aggregate with
constant volume dynamics. Constant pressure dynamics are required
to equilibrate to normal density.

Bill

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Received on Wed Feb 11 2009 - 01:20:28 PST
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