Hi,
Can you specify what errors you are receiving as well as your input for
MMPBSA.py. You only need Amber11 (sander to be specific) for running
calculations such as decomp, qmmm and if you are doing MMGBSA with igb=7 or
igb=8 . You stated that you have successfully tested AmberTools1.5, I am
assuming the tests for MMPBSA.py all passed?
On Mon, Jul 11, 2011 at 4:26 PM, manikanthan bhavaraju <
manikanthanbhavaraju.gmail.com> wrote:
> Hi,
> I have successfully installed and tested Ambertools 1.5 without installing
> Amber11. Now I want to run PBSA and GBSA calculations in serial using
> MMPBSA.py. But I am unable to run the script as it is giving errors. Do I
> need to have Amber11 along with AmberTools to run the calculations?
>
>
> Thanks,
> mani
>
> -
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--
T. Dwight McGee Jr.
Quantum Theory Project
University of Florida
Graduate Student
dwight.mcgee.gmail.com
"Problems cannot be solved at the same level of awareness that created
them."
Albert Einstein
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Received on Mon Jul 11 2011 - 15:00:03 PDT
