Re: [AMBER] MM-GBSA with QM data

From: Jason Swails <>
Date: Mon, 4 Jul 2011 09:40:01 -0600

On Mon, Jul 4, 2011 at 3:04 AM, Aust, Susanne <> wrote:

> Hello Amber - useres,
> I try to run the 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

> 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,

> Thank's a lot!
> Susanne
> _______________________________________________
> AMBER mailing list

Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
AMBER mailing list
Received on Mon Jul 04 2011 - 09:00:03 PDT
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