On Tue, Jun 25, 2013 at 8:28 AM, Hannes Loeffler <Hannes.Loeffler.stfc.ac.uk
> wrote:
> Hi Jason,
>
> Force field is ff12SB. I now made sure that MMPBSA.py is the one from
> AmberTools 13 (from the comment on the top: "Last updated: 12/03/2012")
> - with the error message now appearing... I have %FLAG RADIUS_SET
> (mbondi) and %FLAG RADII set in the parmtop though.
>
An easy way to tell if the version is 'correct':
MMPBSA.py --version
Even the Python programs have to be 'reinstalled' following an update (in
case you just ran update_amber or something without re-running
configure/make install).
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Jun 25 2013 - 06:00:02 PDT
