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Re-compute hydration free energies for all compounds #16

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davidlmobley opened this issue Feb 17, 2015 · 1 comment

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davidlmobley commented Feb 17, 2015

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 mentioned this issue

Re-construct database files from primary data #20

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davidlmobley commented Jan 30, 2017

Resolved by #28

davidlmobley closed this as completed

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