On Mon, Feb 11, 2013 at 3:48 PM, manikanthan bhavaraju <mhb75.msstate.edu>wrote:
> Jason,
>
> Thanks for replying.
>
> I have changed the inp to 1 and radiopt to 0 in the MMPBSA.py script in
> the Ambertools1.5 and ran the script. The pbsa input is showing the changed
> values but the script is still crashing while calculating pbsa
>
Are you really using MMPBSA.py from AmberTools 1.5? With mmpbsa_py_energy
from AmberTools 12?
I can't make any guarantee that will work. Please use MMPBSA.py from
AmberTools 12 instead, or use mmpbsa_py_energy from AmberTools 1.5.
Good luck,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Mon Feb 11 2013 - 14:30:02 PST
