Dear all,
I would like to report some**inconsistencies between the Amber (11 and
12) manual and MMPBSA.py tool:
- default value of parameter /dielc/ is 1.0 in the manual and 4.0 in
MMPBSA.py
- default value of parameter /drms /is 0.0001 in the manual and 0.001 in
MMBPSA.py
Are the /surfoff /and /cavity_offset/ parameters employed during the
MMPBSA.py calculation?
I try different values for these parameters and the results are always
the same.
Moreover, I search these parameters in MMPBSA.py tool and they seems not
employed, is it possible?
Any explanation wold be appreciated.
Many thanks
Federica
--
_____________________________________________________________
Federica Chiappori, Ph.D.
Istituto di Tecnologie Biomediche - CNR
Via F.lli Cervi, 93
20090 Segrate (MI)
Phone: +39 02 26422606
E-mail: federica.chiappori.itb.cnr.it
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Received on Tue Oct 16 2012 - 09:00:03 PDT
