Restarting simulation with different seeds
- saleheen
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3 years 5 months ago #774
by saleheen
Hi everyone!
I was wondering, if I restart a GCMC calculation for slit pore (with water as solvent) with different seeds, can they be considered as independent simulations? Will they follow different trajectories?
Thank you,
Mohammad
I was wondering, if I restart a GCMC calculation for slit pore (with water as solvent) with different seeds, can they be considered as independent simulations? Will they follow different trajectories?
Thank you,
Mohammad
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- ejmaginn
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3 years 5 months ago #777
by ejmaginn
Mohaammad,
Yes, the trajectories will diverge with length of the simulkation, and averages at the end of the simulations can be considered independent, though the short period trajectories will be highly correlated. The "best" way to do this is to use different seeds to generate configurations that are different. You could also start from a single configuration, run for a while with different seeds to generate independent configurations, and then run from these configurations. That would be "safest".
Yes, the trajectories will diverge with length of the simulkation, and averages at the end of the simulations can be considered independent, though the short period trajectories will be highly correlated. The "best" way to do this is to use different seeds to generate configurations that are different. You could also start from a single configuration, run for a while with different seeds to generate independent configurations, and then run from these configurations. That would be "safest".
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