Dear all,
When performing a MM-PBSA analysis of a trajectory, I get a strange
result. It is mentioned in the tutorial that during the single
trajectory analysis deltaEint must be zero, but I get INT = 277 kcal/mol
(see attached file). Difference between GBTOT and INT is reasonable, and
as I understand, deltaGbind = GBTOT - INT = -21 kcal/mol. What can be
the reason for such a problem? Should I concern about usage of these
results?
Best regards,
Dmitry
--
Dmitry Osolodkin
Researcher
Group of Computational Molecular Design
Department of Chemistry
Moscow State University
Moscow 119991 Russia
e-mail: dmitry_o.org.chem.msu.su
Phone: +7-495-9393557
Fax: +7-495-9390290
Received on Wed May 20 2009 - 14:30:12 PDT
