[AMBER] mmpbsa_py_energy and PBSA options

From: Vlad Cojocaru <vlad.cojocaru.mpi-muenster.mpg.de>
Date: Fri, 25 Oct 2013 18:02:39 +0200

Dear all,

When using mmpbsa_py_energy in MMPBSA.py and trying to change PBSA
options in _MMPBSA_pb.mdin, I get lots of weird errors.
Several options listed as PBSA options in the manual (e.g. ipb, sasopt,
triopt) are not accepted. Also when I specifically set eneopt = 2 in the
_MMPBSA_pb.mdin file, the calculation exists with an error saying that
eneopt = 1 requires a non-zero cutnb as if the input is not read correctly.

I guess given all these problems with mmpbsa_py_energy, it is
recommended to use sander (by setting use_sander=1)


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 Fri Oct 25 2013 - 09:30:03 PDT
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