On Mon, Jul 23, 2012 at 8:56 AM, Miguel Ortiz Lombardía <
miguel.ortiz-lombardia.afmb.univ-mrs.fr> wrote:
> Le 23/07/12 13:41, Jason Swails a écrit :
> > Hmm... A combo that seems not to have been tried before. Can you add
> > "debug_printlevel=2" to the &general section and re-run using
> > "-rewrite-output"?
> >
> > That should tell me where the error is occurring so it can be fixed.
> > (Note, since all of the output files are intact, you will not have to
> > re-run any of the calculations, you can continue to use -rewrite-output).
> >
> > Thanks!
> > Jason
> >
>
> Thank you, Jason.
>
> Sorry, I (wrongly?) thought from some messages in the list that using
> AmberTools 12 was a good thing to do if one had Amber 11.
>
Sorry for the misunderstanding -- I was talking about a combination of
calculation types you attempted. My suggestion is still to use AmberTools
12, even with Amber 11.
I think I see the problem. Can you try this change. Change line 1155 of
$AMBERHOME/bin/MMPBSA_mods/amber_outputs.py from:
return (self.data[key1].avg() - self.data[key2].avg(),
to
return (self.data[key1].avg() - other.data[key2].avg(),
Note, there is no need to re-install MMPBSA.py afterwards. After making
this change, just try running "MMPBSA.py -rewrite-output".
Thanks!
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Mon Jul 23 2012 - 09:00:02 PDT
