choderalab/openmmtools: 0.26.0 System Minimization Improvements

Zenodo (CERN European Organization for Nuclear Research) 2026 Open access

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Authors: John D. Chodera, Andrea Rizzi, Levi N. Naden, Kyle Beauchamp, Mike Henry, Patrick Grinaway, Iván Pulido, Josh Fass, Alex Wade, Gregory A. Ross, Andreas Kraemer, Hannah Bruce Macdonald
+17 more jaimergp, Bas Rustenburg, Dominic A. Rufa, Ivy Zhang, David W.H. Swenson, Andy Simmonett, Mark J. Williamson, hb, Irfan Alibay, Jake Fennick, Sander Roet, Hannah M. Baumann, Ian Kenney, Benjamin Ries, Ethan Holz, Richard Gowers, SimonBoothroyd
DOI: 10.5281/zenodo.18177237
Cited by: 0

Abstract

0.26.0 System Minimization Improvements This release removes the barostat force during system minimization and fixes various warnings. There are no API breaks in this release. Fix AST deprecation warning & support pyyaml when built without C extensions PR #800 Remove the barostat force from the system during minimization PR #798. Minimization is now explicitly performed without any barostats; before these changes it only worked for the MonteCarloBarostat. More details :point_down: What's Changed Remove the barostat force from the system during minimization by @hannahbaumann in https://github.com/choderalab/openmmtools/pull/798 fix deprecation is ast module by @mikemhenry in https://github.com/choderalab/openmmtools/pull/800 release 0.26.0 by @mikemhenry in https://github.com/choderalab/openmmtools/pull/802 Full Changelog: https://github.com/choderalab/openmmtools/compare/0.25.3...0.26.0

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
7 January 2026