On Mon, Jul 4, 2011 at 3:04 AM, Aust, Susanne <saust.ipb-halle.de> wrote:
>
> Hello Amber - useres,
>
> I try to run the MM-GBSA.py script over my QM/MM trajectories.
> I have installed AmberTools 1.5, but the rest of Amber is Amber10.
> Is there a problem with this installation?
>
I don't know how many options are available through Amber 10, so what's
printed in the AmberTools manual may not reflect what options are available
to your version of Amber. I don't see why it *wouldn't* work off the top of
my head, but I may be wrong here.
Just note that it's only been tested (QM/MMGBSA) for Amber11. QM/MMGBSA and
decomposition analyses are the only 2 types of calculations that require an
Amber installation (sander, specifically). The rest can be done with just
AmberTools.
>
> Another question:
> when I try to run the python script there comes an error:
>
> unrecognized variable (ifqnt) in (namelist (general)
> where should the QM-parameters stay? in the &general or in the &gb part?
>
The QM/MM parts are in the &gb namelist. (If that's not what it says in the
manual, that's a typo).
Hope this helps,
Jason
> Thank's a lot!
>
> Susanne
>
>
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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 Mon Jul 04 2011 - 09:00:03 PDT
