Re: [AMBER] Amber12 uninitialized variable in sander/nmr.F90

From: Jason Swails <>
Date: Fri, 19 Oct 2012 18:21:51 -0400

On Fri, Oct 19, 2012 at 5:55 PM, Ake Sandgren <>wrote:

> Hi!
> In sander/nmr.F90 in function gendisnrg the variable ialtd is used but
> never set.

I'm pretty sure this one should be zero (i.e., the alternate functional
form is never used for the generalized distance coordinate).

I'm not quite sure what the 'alternate form' is, but the generalized
distance coordinate will never use it correctly.

Thanks for the report,

P.S., I have no idea what the dipfac variable should be in SQM.

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
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Received on Fri Oct 19 2012 - 15:30:03 PDT
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