[gmx-users] Martini + other " force field "
Jones de Andrade
johannesrs at gmail.com
Tue Feb 3 16:45:03 CET 2009
Am I wrong, or are you considering some kind of MSCG (which is not into
gromacs at least in a standard, straight forward out of the box way)? That's
nice, would be really interesting to implement, would take long time and is
still a relativelly open-field with lot to be still explored.
I think we should talke a bit on private about that... :D
On Tue, Feb 3, 2009 at 1:03 PM, Elton Carvalho <eltonfc at if.usp.br> wrote:
> 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
> > 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
> > 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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