choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home
MIT License
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Extract ensemble of bound poses or trajectories #112

Open jchodera opened 3 years ago

jchodera commented 3 years ago

Instead of just extracting a single snapshot---especially using the nonequilibrium work, which looks like it still sometimes generates spurious values---we should see if we can extract ensembles of snapshots from the equilibrium phases.