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choderalab / yank

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
http://getyank.org
MIT License
177 stars 70 forks source link

Allow "online analysis" mode to produce a true online analysis of the total free energy of binding #206

Open jchodera opened 9 years ago

jchodera commented 9 years ago

We also probably want to come up with some way to integrate information from solvent and complex calculations to provide true "online" estimates of the total free energy of binding, since the estimates provided here are only for the thermodynamic leg currently being simulated. The current state of things is much less useful than having the user simply run yank analyze in a separate terminal as the simulation is running.

Lnaden commented 7 years ago

In general we will want better online analysis/reporting. Moving to post 1.0