[gmx-users] Script for looping n simulations

[Justin Lemkul]

On 2/15/20 11:44 AM, Neena Susan Eappen wrote:
> Hello gromacs users,
>
> I was wondering how to write a script to repeat a simulation (equilibration and production) n times, with each cycle starting with structure from the end of previous cycle.

It's the same logic as in 
http://www.mdtutorials.com/gmx/membrane_protein/Files/run_inflategro.sh 
- note that the script is more complicated than what you need; you just 
need to iterate over grompp and mdrun using a counter that reflects the 
current and previous simulation index.

-Justin

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Justin A. Lemkul, Ph.D.
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