choderalab / yank

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
http://getyank.org
MIT License
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Implement automatic setup of replicate calculations #1179

Open andrrizzi opened 5 years ago

andrrizzi commented 5 years ago

I'm thinking of adding a replicate option in the YAML interface that will instruct the experiment builder to run multiple runs. It would look like something like this

experiments:
  system: t4-toluene
  protocol: binding
  sampler: repex
  options:
    temperature: 298.15*kelvin
  replicates: 5

This would also allow us to perform replicate-informed analysis once the calculation is over.

jchodera commented 5 years ago

Sounds reasonable!