[gmx-users] Using two integrators in energy minimization

Justin Lemkul jalemkul at vt.edu
Wed Apr 3 17:11:40 CEST 2013

On Wed, Apr 3, 2013 at 11:07 AM, Abhinav Agrawal <abhv.agrw at 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 A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540)


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