[gmx-users] Running long MD simulation

Justin Lemkul jalemkul at vt.edu
Fri Feb 2 16:27:19 CET 2018

On 2/1/18 12:45 PM, Ahmed Mashaly wrote:
> Hi
> I want to run a long MD 200 ns, but I want the outputs of every 5 ns to be saved separately ... Is there a way or a script to do this? Kind Regards,Ahmed
It should be very simple with a bash loop and making use of mdrun 
-noappend so you avoid naming clashes. People have done this before and 
posted to the list; just Google within the archive.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


More information about the gromacs.org_gmx-users mailing list