On Sat, Oct 17, 2009 at 06:10, lammps lammps <lammp2fo...@gmail.com> wrote:
> Dear, > > I want to do stochastic simulations in the framework of Langevin dynamics > using Gromacs with the reduced units. The questions are: > > 1. How to turn on the reduced units? Is there any parameters for setting? > > I am not sure I understand. For Langevin dynamcis/thermostat use: "integrator = SD" & "bd-fric=0"; Read the manual about the relations between dt & tau-t, I use 5e-4 & 2, respectively. Hope I helped. Omer.
_______________________________________________ gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php