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
http://ambermd.org/tutorials/advanced/tutorial3/
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
--www=
http://www.iki.fi/markus.kaukonen
--Markus.Kaukonen.iki.fi
--office: N102 Nano building FIN-02015 TKK
--home: Viinirinne 3 F 12, 02630 Espoo, FIN
--tel: h 045-1242068, w 4518694, 050-5112785
--Rikos ei kannata, eika maatalous
--Suomessa. (Paimio 1998) ---
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Received on Sun Dec 26 2010 - 09:30:02 PST
