[gmx-users] Martini + other " force field "

Elton Carvalho eltonfc at if.usp.br
Tue Feb 3 16:03:51 CET 2009

On Mon, Feb 2, 2009 at 7:50 PM, XAvier Periole <x.periole at 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?

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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