El 23/07/12 22:03, sudipta escribió:
> Hi Jason and Amber users,
>
> I have been facing a strange problem with PB calculation for a protein-DNA
> system from the last week. The error looks like
>
> /home/sudipta/Downloads/amber12/bin/mmpbsa_py_energy failed with prmtop
>
> The script, MMPBSA.py.MPI has finished GB calculation for my system without
> any error. Moreover, the tutorial files finish without any error. Please
> find the attached two final output files of those two calculations. It
> really puzzles me why PB calculation is not finishing properly for my
> system. I don't get any fruitful error message except the above one. By the
> way, I am using only AmberTools12 and the OS is Ubuntu 10.4.
>
> Looking forward to hear from you soon.
>
> Thanks in advance
> Sudipta
>
Hi Sudipta,
It looks like in your input file the PB section is commented out (with
'#' characters) That should explain why these calculations are not
carried out.
--
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://www.afmb.univ-mrs.fr/Miguel-Ortiz-Lombardia
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Received on Mon Jul 23 2012 - 14:30:06 PDT
