alchemical-best-practices

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Some stuff to add to the next version.

1

I guess I am volunteering to add these (unless in some case other people feel like they know it better). * We introduced alchemical metadynamics, allowing one to treat the...

mrshirts

This PR addresses https://github.com/alchemistry/alchemical-best-practices/issues/129 by adding a short discussion of newer ABFE restraints. I've also added a sentence with references to methods for automated Boresch restraint selection. Thanks.

fjclark

It might be helpful to discuss newer ABFE restraint schemes such as those proposed [here](https://pubs.acs.org/doi/abs/10.1021/acs.jctc.7b00791) and used in [this workflow](https://www.nature.com/articles/s41596-021-00676-1), and the "distance-from-bound-configuration" restraints proposed [here](https://pubs.acs.org/doi/full/10.1021/acs.jctc.8b00447) and used in [this...

fjclark