Re: AMBER: EWALD and belly not strictly correct

From: David A. Case <>
Date: Wed, 16 Feb 2005 08:52:20 -0800

On Wed, Feb 16, 2005, Stern, Julie wrote:
> Warning: Although EWALD will work with belly
> (for equilibration), it is not strictly correct!

The pressure calculation is not accurate with a belly defined; if you
have just a small belly, the problem is correspondingly small.

Of course, lots of other things are obvious unphysical with a belly as well;
as the statement indicates, it is primarily used for equilibration
calculations, where the details are going to be thrown away anyway.


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Received on Wed Feb 16 2005 - 17:53:01 PST
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