Issues

• platform_supports_precision raises for unknown platforms; get_fastest_platform will break once OpenMM's Metal platform exists

  choderalab/openmmtools#820 · Filter by author mbs1234 opened on Oct 10, 2026

• NVT context created during minimization leads to GPU memory issues in the ABFE protocol.

  choderalab/openmmtools#817 · Filter by author hannahbaumann opened on Oct 7, 2026
  1

• User help needed: TolueneVacuum gives non-zero free energies

  choderalab/openmmtools#808 · Filter by author margaritacolberg opened on May 5, 2026
  7

• ReplicaExchangeSampler does not rescale velocities on replica swap when temperatures are different

  choderalab/openmmtools#807 · Filter by author christiansenh opened on Apr 8, 2026

• Skipping a lambda state in ABFE due to incorrect alchemical definition

  choderalab/openmmtools#806 · Filter by author MartinFuentetaja opened on Mar 1, 2026
  1

• Publish on pypi to make openmmtools pip installable

  choderalab/openmmtools#805 · Filter by author pckroon opened on Feb 13, 2026
  3

• MultiStateReporter: position_interval and velocity_interval arent being sored/recovered from file

  choderalab/openmmtools#801 · Filter by author IAlibay opened on Dec 31, 2025
  1

• Temperature dependent potential

  choderalab/openmmtools#796 · Filter by author ParivasFeyzishendi opened on Oct 8, 2025

• [Python 3.14] ast.Num is deprecated

  🧹 cleanup
  choderalab/openmmtools#795 · Filter by author IAlibay opened on Oct 1, 2025

• Replica Exchange with Solute Tempering

  choderalab/openmmtools#792 · Filter by author fzlsfrv opened on Sep 26, 2025

• Potential Index error when subsampling correlated data

  choderalab/openmmtools#787 · Filter by author schuhmc opened on Aug 1, 2025
  1

• Can I use a customnonbondedforce to manipulate the interactions in an alchemical system?

  choderalab/openmmtools#780 · Filter by author Nithishwer opened on May 16, 2025

• NonequilibriumLangevinIntegrator for Drude Polarizable FF

  choderalab/openmmtools#774 · Filter by author smlee99 opened on Mar 30, 2025
  1

• AlchemicalFunctions for subgroups of atoms

  choderalab/openmmtools#771 · Filter by author chabi-fin opened on Mar 14, 2025

• Follow-up from #699

  choderalab/openmmtools#768 · Filter by author IAlibay opened on Jan 16, 2025
  3

  

• Add boresch-specific custom bonded force

  choderalab/openmmtools#765 · Filter by author ijpulidos opened on Dec 17, 2024

• Clarify whether implicit solvent is supported for Absolute alchemical factory

  choderalab/openmmtools#764 · Filter by author schuhmc opened on Dec 12, 2024

• Reduce console output

  choderalab/openmmtools#762 · Filter by author peastman opened on Dec 2, 2024
  1

• The splitting method of BAOAB integrator

  choderalab/openmmtools#761 · Filter by author yongyouhe opened on Nov 28, 2024
  1

• Potential Data Inconsistency in MultiStateSampler:equilibrate

  choderalab/openmmtools#759 · Filter by author manglav opened on Nov 6, 2024
  2

• Solvation free energy calculation issues

  choderalab/openmmtools#755 · Filter by author SHervoe-Hansen opened on Oct 10, 2024

• A question about how to read the *.nc file from a REMD simulation when the job is running or if the job is killed

  choderalab/openmmtools#754 · Filter by author xiaowei-xie2 opened on Oct 4, 2024
  1

• test_storage_reporter_and_string test segfaults sometimes

  choderalab/openmmtools#752 · Filter by author mikemhenry opened on Oct 3, 2024

• Re-evaluate the slowness of slow tests

  choderalab/openmmtools#748 · Filter by author ijpulidos opened on Sep 12, 2024 · 0.28.0

• Define support policy for OpenMM versions

  choderalab/openmmtools#747 · Filter by author ijpulidos opened on Sep 12, 2024 · 0.28.0
  2