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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