On Feb 3, 2009, at 4:03 PM, Elton Carvalho wrote:
On Mon, Feb 2, 2009 at 7:50 PM, XAvier Periole <x.peri...@rug.nl>
wrote:
-No: is where you can find much more arguments. First of all the
two force
fields have not
been parametrized consistently. Second you'll probalby have
problems in
defining the
interactions between the two approches. How the protein will
interact with
the membrane
(and water). In Martini the interactions are effective ...
What if he used some ONIOM-like approach, calculating, say, Martini
energies for ther whole system, subtracting Martini energies for the
small molecule and then adding opls energies for it?
ONIOM-like is an option. Might not be as simple as you describe it but
certainly worth trying.
--
Prevaleço-me do ensejo para reiterar a Vossa Excelência protesto de
elevada estima e consideração.
Elton Carvalho
Tel.: +55 11 3091-6881/6979
Dept Física dos Materiais e Mecânica
Instituto de Física
Universidade de São Paulo
P.O. Box 66318 - 05314-970 São Paulo-SP, Brazil
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