Norbert,
Out of curiosity, have you tried running a trial run without setting inp,
and just letting it default to 1? Likewise, do you have all the bugfixes
applied?
I'd also suggest trying it on AmberTools14 Or Amber12 for MMPBSA to see if
it does run, unless you have a specific reason to not to.
Best,
Kenneth
On Friday, March 20, 2015, Norbert GARNIER <norbert.garnier.cnrs-orleans.fr>
wrote:
> 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 - 09:30:03 PDT
