Re: AMBER: quadrupole in resp

From: David A. Case <>
Date: Tue, 7 Jun 2005 10:30:12 -0700

On Wed, May 25, 2005, riccardo nifosi wrote:
> a collegue of mine pointed out what seems like a bug in how resp calculates
> the quadrupole components.

I agree with your analysis. However, it looks like these (bad) values are
just printed out, and never used for any subsequent calculation (as far as I
can tell....)

Thanks for the report....regards...dac

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Received on Tue Jun 07 2005 - 18:53:01 PDT
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