On Wed, Dec 24, 2014 at 1:06 AM, <chemjxn.126.com> wrote:
> I only revised the qm_theory section. The new script is following:
> Sample input file for QM/MMGBSA
> &general
>
> startframe=1, endframe=2, interval=2,
>
The variables below here
> ifqnt=1, qmcharge=0,
> qm_residues=”3,62,65,90,92,94,104,117,119,128,138,140,195-198,204,206,259”,
> qm_theory=”PM3”,
>
>
and above here
need to be in the &gb section. They will *not* be recognized in the
&general section.
The manual lists these variables under the &gb section (see page 575 of
the Amber 14 manual), and the command "MMPBSA.py --input-file-help" lists
these variables under the &gb section as well.
Once you move these to &gb, it should work.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Dec 24 2014 - 08:00:02 PST
