Re-compute hydration free energies for all compounds

MobleyLab / FreeSolv

Experimental and calculated small molecule hydration free energies

http://www.escholarship.org/uc/item/6sd403pz

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Closed davidlmobley closed 7 years ago

davidlmobley commented 9 years ago

Compute explicit solvent hydration free energies for all compounds
- Store both charging and non-polar (vdW) components separately - these are useful to implicit solvent developers
Compute implicit solvent hydration free energies for all compounds
- Again, polar and non-polar components should both be stored

If this is handled prior to trajectory regeneration (#15) it should be done at the same time.

davidlmobley commented 7 years ago

Resolved by #28