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choderalab / yank

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
http://getyank.org
MIT License
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Print decomposition of free energy in analyze #534

Open andrrizzi opened 7 years ago

andrrizzi commented 7 years ago

Following from discussion in #528 .

@jchodera proposes to add to analyze the decomposition into restraining, charging, and nonbonded free energies. This may require saving into the nc file the alchemical path, which I believe is currently left out.

jchodera commented 7 years ago

Let's say this is low priority. To do this right, we would likely need to reweight to non alchemical versions of systems, so we can punt on this until people need it.

Lnaden commented 7 years ago

post 1.0 Issue