[AMBER] MM-GBSA with QM data

From: Aust, Susanne <saust.ipb-halle.de>
Date: Mon, 4 Jul 2011 11:04:17 +0200

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?

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?

Thank's a lot!


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Received on Mon Jul 04 2011 - 02:30:03 PDT
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