Thank you for your rapidly responce David. If I use thr Gromos96 (ff43a1) it will do it? How I check if the force field allows mixing?
Cheers, Anthony On Thursday 28 August 2008 01:34:30 pm David van der Spoel wrote: > Anthony Cruz wrote: > > Dear Users: > > I am planing to do some simulations of a protein in acetonitrile using > > the model of P.J. Gee (Mol. Phys. (2006) 104, 477-483). The use of this > > model will introduce new atom types and new LJ parameters for those > > atoms. When I define those atoms in the acetonitrile topology I need to > > define the mixing of LJ for all the atoms or gromacs will do it? > > Make sure that you have a force field that allows mixing. OPLS will do > the trick. > > > Cheers, > > > > Anthony > > _______________________________________________ > > gmx-users mailing list gmx-users@gromacs.org > > 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 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org 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
