[AMBER] mme and mme2 produce different energies

From: Kevin Wiehe <kevin.wiehe.duke.edu>
Date: Fri, 25 Jun 2010 14:36:50 -0400

I came upon a difference in energy calculations between the mme and
mme2 functions when using NAB to do minimization and report the
hessian. If I use "gbsa=1" in the mm_options, the energy calculated
by mme2 includes the evdwnp term, but when using the same mm_options,
evdwnp is 0 when calculated with mme. For all other values of gbsa
(0,2,3,4,5), the energies agree between mme and mme2. I believe this
suggests the source of the discrepancy is a difference in the egb and
egb2 functions.

I am using AMBER tools version 1.4 and the energy calculations were
done for alanine dipeptide.

Thanks for the help,


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Received on Fri Jun 25 2010 - 12:00:03 PDT
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