AMBER Archive (2007)

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

From: David A. Case (case_at_scripps.edu)
Date: Wed Mar 21 2007 - 13:33:33 CST

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.

...regards...dac

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