Open andrrizzi opened 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
replicate
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.
Sounds reasonable!
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 thisThis would also allow us to perform replicate-informed analysis once the calculation is over.