[gmx-users] Martini + other " force field "
x.periole at rug.nl
Tue Feb 3 16:27:59 CET 2009
On Feb 3, 2009, at 4:03 PM, Elton Carvalho wrote:
> On Mon, Feb 2, 2009 at 7:50 PM, XAvier Periole <x.periole at rug.nl>
>> -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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