On Wed, Mar 14, 2012 at 9:57 AM, amir abbasi <amir-abbasi.hotmail.com>wrote:
>
> Hi!
> I have installed Amber10 in parallel.is it possible to install it in
> serial too?
> I want use sander.MPI and MMPBSA.py .
>
Yes, it is possible. The installation instructions should describe how to
do that. Note that MMPBSA.py is not distributed with Amber 10 and you have
to download and install AmberTools 1.5 separately in order to get it.
Furthermore, sander from Amber 10 will not work with MMPBSA.py
decomposition because of a bug with imin=5 in that version. As a result,
MMPBSA.py is (except for QM/MMGBSA) entirely self-contained inside
AmberTools 1.5 and won't need sander from Amber 10.
HTH,
Jason
Regards,
> Amir
>
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Wed Mar 14 2012 - 07:30:02 PDT
