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