[gmx-users] Repeat Simulation n times

[Justin Lemkul]

On 7/8/19 1:43 PM, Neena Susan Eappen wrote:
> Hello gromacs users,
>
> To repeat a simulation say 50 times, do I manually start from minimization step to data collection 50 times, or is there anything I can write in the command line?

To run 50 independent simulations, I would run minimization once and 
start from 50 new equilibration runs, each with a different set of 
initial velocities (change gen_seed or simply set to -1).

That approach may not be as robust as starting from 50 different 
configurations, but the exact approach depends on the system in question.

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129
http://www.thelemkullab.com

==================================================