On Tue, 25 Jun 2013 08:39:37 -0400
Jason Swails <jason.swails.gmail.com> wrote:
> 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).
>
>
Ok, thanks. It's version 13.0. But how do I get the radii.
Cheers,
Hannes.
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Received on Tue Jun 25 2013 - 09:00:02 PDT
