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Add some prototype materials demonstrating hydration free energy calculations in Yank #14

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merged 3 commits into from
Nov 7, 2017

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Adds a very rudimentary script demonstrating Yank hydration free energy calculations on a single molecule in implicit or explicit solvent; will generalize later.

@davidlmobley davidlmobley merged commit 872b16a into master Nov 7, 2017
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