All pull requests

Pull requests

• [WIP] Keep barostat during minimization with the LocalEnergyMinimizer

  #818·hannahbaumann opened Oct 8, 2026Contributor·5 tasks·

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• Scale replica velocities after a temperature permutation

  #815·shaneraphel opened Sep 17, 2026·

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  1

• Basic MultiStateSampler example

  #814·ijpulidos opened Sep 9, 2026Contributor·1 of 5 tasks·

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  1

• Dihedral MCMove PR Updated

  #804·egreenberg7 opened Jan 14, 2026·5 tasks done·

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• Add option for deterministic swap order (DEO) to ReplicaExchangeSampler

  #799·pujaltes opened Nov 24, 2025·5 tasks done·

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• Implementation of Girsanov reweighting in openmmtools integrator module

  #729·anyschaefer opened Apr 26, 2024·1 task·

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• [WIP] Add explicit deletion to contexts in ContextCache on empty

  ⬆️ high-priority🐛 bug
  #690·dotsdl opened Apr 20, 2023Member·5 tasks·

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  · 0.28.0
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• remove del operator on PhaseAnalyzer

  #634·richardjgowers opened Nov 25, 2022Contributor·

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• [DNM] added openmm 8 beta to test matrix + fix bug with test

  #628·mikemhenry opened Nov 1, 2022Contributor·1 of 5 tasks·

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  12

• openmm-ml compatibility for generic MultiStateSampler objects

  #598·dominicrufa opened Jul 6, 2022Contributor·5 tasks·

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• Add changelog entry spot to checklist

  #591·mikemhenry opened Jun 6, 2022Contributor·

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• Add dihedral MCMove class

  low-effortmedium-priority🌠 enhancement
  #479·zhang-ivy opened Aug 27, 2020Contributor·5 tasks done·

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• FAHCustomNEQIntegrator

  ⬆️ high-priorityhigh-effort🌠 enhancement
  #476·dominicrufa opened Jul 15, 2020Contributor·

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• [WIP] Solvent-solute splitting

  #439·maxentile opened Sep 26, 2019Member·3 of 9 tasks·

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  22

• [WIP] Alchemical Custom Forces + Custom Lennard-Jones Switching

  #431·Olllom opened Jul 20, 2019Contributor·1 of 6 tasks·

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  16

• Expanded ensemble

  #421·ajsilveira opened May 10, 2019·

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  32

• Fixing FIREMinimizerIntegrator

  #420·hannahbrucemacdonald opened Apr 29, 2019Contributor·4 tasks·

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• [WIP] Stage three sams

  #417·hannahbrucemacdonald opened Apr 23, 2019Contributor·4 tasks·

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• [WIP] Convert restraint forces to inherit from CVCustomForce

  #369·andrrizzi opened Sep 17, 2018Contributor·

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• [WIP] Add XC GHMC + RESPA integrators.

  #356·kyleabeauchamp opened Jun 5, 2018Collaborator·2 of 4 tasks·

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• [WIP] Refactor alchemy subpackage and add HybridTopologyFactory

  #339·jchodera opened Mar 15, 2018Member·

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• Modified MC rotation moves

  #331·kamran-haider opened Feb 8, 2018·

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• [WIP] SAMS samplers and documentation

  #214·jchodera opened Jun 5, 2017Member·2 tasks·

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  13

• [WIP] Implement basic tagging system for testsystems

  #197·jchodera opened May 14, 2017Member·

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• [WIP] Distributed computing with celery

  #128·jchodera opened Feb 8, 2017Member·

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  3