Hi again,
I've found yet another problem with the MMPBSA.py script.
This time I'm using:
Amber 11
AmberTools 12
all patched and installed from scratch following directions from the
excellent Jason's web page.
After (rather lengthy) calculations using MMBPSA.py.MPI to get MMPBSA
data (GB, PB and entropy from NM) I consistently get this error message:
KeyError: 'Total'
Error occured on rank 0.
Exiting. All files have been retained.
Trying the -rewrite-output option (with either the serial or the
parallel versions of the script) does not help, I get the same error. I
used keep_files=1 and verbose=1, hoping it would be enough.
The output files seem all (from GB, PB and NM) correct in the sense that
they end as expected and bear no error messages. The final results file
contains the entropy (NM) and the GB results but stops right before the
expected line:
Using Normal Mode Entropy Approximation: DELTA G binding = (...)
No PB results parsed.
Any ideas?
Best regards,
--
Miguel
Architecture et Fonction des Macromolécules Biologiques (UMR7257)
CNRS, Aix-Marseille Université
Case 932, 163 Avenue de Luminy, 13288 Marseille cedex 9, France
Tel: +33(0) 491 82 55 93
Fax: +33(0) 491 26 67 20
mailto:miguel.ortiz-lombardia.afmb.univ-mrs.fr
http://w2.afmb.univ-mrs.fr/Miguel-Ortiz-Lombardia
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Received on Mon Jul 23 2012 - 01:30:03 PDT
