Dear amber list,
I am using MMPBSA.py (amber11) to compute the binding free energy of a
(Protein-dna)-ligand complex
with /usr/local/amber11/src/mmpbsa_py/MMPBSA.PY
My input file is the following:
&general
startframe=1, interval=50, endframe=5000, keep_files=2,
receptor_mask=':1-299', ligand_mask=':300',
strip_mdcrd=1, strip_mask=':Na+:ZNA',
/
&pb
istrng=0.000, exdi=80.0, indi=1.0,
inp=2, cavity_surften=0.0378, cavity_offset=-0.5692,
fillratio=4, scale=2.0,
linit=1000, prbrad=1.4, radiopt=1,
/
I have the following message:
Warning: Input error! "inp=2" is an invalid option.
Thank you very much for your help.
Norbert
--
Dr. Norbert GARNIER
Assistant Professor of physics - Orléans University
« DNA repair: structural and functional approaches»
Centre de Biophysique Moléculaire, UPR4301, CNRS
Rue Charles Sadron
CS 80054
45071 Orléans cedex 2
Tel: +33 (0)2 38 25 76 68
Web site : http://cbm.cnrs-orleans.fr/
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Received on Fri Mar 20 2015 - 09:00:03 PDT
