Re: AMBER: xLeAP: TI calculation: the perturbed charge is not integral

From: David A. Case <>
Date: Wed, 21 Mar 2007 12:33:33 -0700

On Wed, Mar 21, 2007, Ignacio Faustino wrote:
> Unit Editor: WARNING: The unperturbed charge of the unit: -1.000000 is
> not zero.
> Unit Editor: ERROR: The perturbed charge: -0.275000 is not integral.
> Unit Editor: WARNING: The perturbed charge: -0.275000 is not zero.

Have you applied bugfix.14? (And all other bugfixes while you are at it?)

If you have not, the warning above is incorrect, but innocuous.


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Received on Sun Mar 25 2007 - 06:07:16 PDT
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