Dear banskt: I would take the LJ(12,6) parameters from AMBER and calculate the electrostatic charges using RESP - http://q4md-forcefieldtools.org/RED/ . Just what I would start with personally.
Dr. Vitaly Chaban > I would like to know if anybody has reproduced the physical properties of > dioxane (like dielectric constant, dipole moment, etc) in GROMACS. If so, > what force field was found to be optimum? > > If not, then anybody has any idea about which force field to start with? > > Thanking you, > banskt -- gmx-users mailing list [email protected] http://lists.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
