Re: [AMBER] AmberTools12 unset variable in sqm/MNDOChargeSeparation.F90

From: Andreas Goetz <>
Date: Mon, 22 Oct 2012 13:11:24 -0700

Hi Ake,

You are right, the variable dipfac is never set. However, none of the other variables that depend on it are used. Thus, while the code is not clean, it produces correct results.

What is the problem you see with the test suite?

All the best,

On Oct 19, 2012, at 1:11 PM, Ake Sandgren wrote:

> Hi!
> In sqm/MNDOChargeSeparation.F90 the variable dipfac is used but never
> set, and since it's only used in multiplications the result may be very
> incorrect.
> What should it really be?
> (Problem found when running the test suite btw.)
> _______________________________________________
> AMBER mailing list

Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel  : +1-858-822-4771
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Received on Mon Oct 22 2012 - 13:30:03 PDT
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