amber mbar bace example

alchemistry / alchemtest

the simple alchemistry test set

https://alchemtest.readthedocs.io

BSD 3-Clause "New" or "Revised" License

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amber mbar bace example #21

Closed brycestx closed 6 years ago

brycestx commented 6 years ago

Fixes #20

This PR adds a simple JACS dataset perturbation from Bace. Amber .out files are supplied for both complex and solvated systems as well as full decharge > vdw > recharge legs of the free energy protocol.

brycestx commented 6 years ago

@orbeckst I think I addressed your changes

orbeckst commented 6 years ago

@brycestx I will quickly finish the PR and merge.

brycestx commented 6 years ago

Awesome, thanks @orbeckst