[AMBER] Ala double mutation scans

From: Jesper Sørensen <lists.jsx.dk>
Date: Wed, 6 Jul 2011 10:27:35 +0200

Hey all,


I know that MMPBSA.py isn’t set up for double ala-scanning calculation, but
wouldn’t I be able to make the required files manually and then just feed
these into MMPBSA.py using the right keywords in the input file?

I know that double mutations are probably stretching the methods accuracy
quite a bit as two mutations close together will probably alter the
dynamics, but I’d like to give it a go anyways.


Are there alternative ways to do it? Like running one ala scan calculation
and then running a second one on the “new” trajectories formed by MMPBSA.py.
And then just adding up the results?


Best regards,



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Received on Wed Jul 06 2011 - 01:30:03 PDT
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