Re: AMBER: perturbed and unperturbed charges

From: David A. Case <case.scripps.edu>
Date: Wed, 6 Dec 2006 10:22:37 -0800

On Wed, Dec 06, 2006, Rachel wrote:
>
> Hi! Can I ask should perturbed and unperturbed charges always be integers
> and have the same value? What if they have different values, does it
> indicate something goes wrong? how about the non-integer values?

The perturbed and unperturbed charges can be different, but both ordinarily should
be integers, since the represent the total charges of the perturbed and
unperturbed systems.

...dac

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Received on Fri Dec 08 2006 - 16:23:02 PST
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