AMBER Archive (2005)Subject: Re: AMBER: quadrupole in resp
From: David A. Case (case_at_scripps.edu)
Date: Tue Jun 07 2005 - 12:30:12 CDT
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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