AMBER Archive (2005)

Subject: Re: AMBER: EWALD and belly not strictly correct

From: David A. Case (case_at_scripps.edu)
Date: Wed Feb 16 2005 - 10:52:20 CST

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.

...dac

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