[AMBER] MMPBSA: eneopt=1 versus eneopt=3

From: Vlad Cojocaru <vlad.cojocaru.mpi-muenster.mpg.de>
Date: Mon, 16 Dec 2013 17:06:51 +0100

Dear all,

I am wondering f anybody could explain in few sentences what is the
difference between eneopt=1 and eneopt=3 in PBSA input. I read through
Qiang's and Ray's original paper in J.Chem.Phys. 2003 but the manual
does not really clarify the difference between the 2 options that
represent the same methodology.

Thanks a lot

Best wishes

Dr. Vlad Cojocaru
Max Planck Institute for Molecular Biomedicine
Department of Cell and Developmental Biology
Röntgenstrasse 20, 48149 Münster, Germany
Tel: +49-251-70365-324; Fax: +49-251-70365-399
Email: vlad.cojocaru[at]mpi-muenster.mpg.de
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Received on Mon Dec 16 2013 - 08:30:02 PST
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