On Mon, Feb 2, 2009 at 7:50 PM, XAvier Periole <[email protected]> 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 _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
