Re: AMBER: rotational motion in periodic simulation

From: David A. Case <>
Date: Fri, 2 Dec 2005 15:06:22 -0800

On Fri, Dec 02, 2005, Douali, Latifa wrote:

> The problem is that Xleap gives me a warning that the unperturbed total
> charge is not integral. Checking manually my perturbed and perturbed
> charges, I don't notice anything wrong.

This sounds like the problem addressed by bugfix.14. Have you applied that

(Sorry that I forgot about this possibility in my earlier e-mail).


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Received on Fri Dec 02 2005 - 23:53:01 PST
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