Re: [AMBER] QM/MM-MD binding energy

From: Markus Kaukonen <>
Date: Sun, 26 Dec 2010 19:23:12 +0200

Dear Ellac,

Easiest way is to use DFTB+ (or some other QM software build in Amber).
If QM part contains metals DFTB+ may be not a good idea (at least you
need to test).
In principle you follow tutorial 3
with addition that you define QM region.

It may be a good idea to read additionally some later publications
from Ryde group as well, especially
S. Genheden, U. Ryde (2010) "How to obtain statistically converged
MM/GBSA results", J. Comput. Chem., 31, 837-846;

Terveisin, Markus

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Received on Sun Dec 26 2010 - 09:30:02 PST
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