[gmx-users] Repeat Simulation n times

Justin Lemkul jalemkul at vt.edu
Tue Jul 9 02:49:25 CEST 2019



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

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Justin A. Lemkul, Ph.D.
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