choderalab/yank: 0.22.2 - Topography Property Copy

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Andrea Rizzi; John Chodera; Levi Naden; Kyle Beauchamp; Patrick Grinaway; Bas Rustenburg; Steven Albanese; Shyam Saladi;
(2018)

<ul> <li>Critical bug fix for Topology where ions of charged ligands were considered part of the ligand</li> <li>Online analysis MBAR failures can no longer halt simulations</li> <li>Added ability for analyze CLI (<code>--fulltraj</code>) and API (<code>use_ful... View more
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