On Wed, Apr 3, 2013 at 11:07 AM, Abhinav Agrawal <abhv.a...@gmail.com>wrote:
> I want to use both steepest descent and conjugate gradient in my energy > minimization. I need the system to use steepest descent for a given number > of steps and then switch over to conjugate gradient. Can anyone please > suggest how I can do this? How should I make the em.mdp file > > You make two, one that specifies the steepest descent process, and one that specifies CG. The output of step 1 becomes the input for step 2. -Justin -- ======================================== Justin A. Lemkul, Ph.D. Research Scientist Department of Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540) 231-9080http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin ======================================== -- 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/Support/Mailing_Lists/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/Support/Mailing_Lists
