[gmx-users] Using two integrators in energy minimization

2013-04-03 Thread Abhinav Agrawal 
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

Thanks in advance.
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Re: [gmx-users] Using two integrators in energy minimization

2013-04-03 Thread Justin Lemkul 
On Wed, Apr 3, 2013 at 11:07 AM, Abhinav Agrawal abhv.a...@gmail.comwrote:

 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


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