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Oliver Beckstein edited this page Oct 18, 2022 · 6 revisions

Alchemtest contains data sets of alchemical free energy calculations. The data sets are used for testing alchemlyb.

We are looking for new data sets, especially for AMBER, NAMD, CHARMM.

Minimal developer instructions, including release management:

For almost everything else please see the Alchemlyb Wiki.

Clone this wiki locally