alchemistry / alchemical-best-practices

Best practice document for alchemical free energy calculations going to livecoms journal
Creative Commons Attribution 4.0 International
63 stars 18 forks source link

Discuss Newer Restraint Schemes for ABFE #129

Open fjclark opened 4 months ago

fjclark commented 4 months ago

It might be helpful to discuss newer ABFE restraint schemes such as those proposed here and used in this workflow, and the "distance-from-bound-configuration" restraints proposed here and used in this workflow. I think they're well recognised enough and available enough to users through streamlined workflows to justify adding a few sentences on them.

I've mentioned this to @ppxasjsm and will submit a PR with the above additions.

Thanks.