AMBER Archive (2006)

Subject: Re: AMBER: perturbed and unperturbed charges

From: David A. Case (case_at_scripps.edu)
Date: Wed Dec 06 2006 - 12:22:37 CST

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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