On Fri, Oct 19, 2012 at 5:55 PM, Ake Sandgren <ake.sandgren.hpc2n.umu.se>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,
Jason
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
352-392-4032
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Oct 19 2012 - 15:30:03 PDT
