Search results

User help needed: TolueneVacuum gives non-zero free energies

Status: Open.

#808 In choderalab/openmmtools;

· margaritacolberg opened on May 5, 2026

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

Status: Open.

#807 In choderalab/openmmtools;

· christiansenh opened on Apr 8, 2026

Skipping a lambda state in ABFE due to incorrect alchemical definition

Status: Open.

#806 In choderalab/openmmtools;

· MartinFuentetaja opened on Mar 1, 2026

Publish on pypi to make openmmtools pip installable

Status: Open.

#805 In choderalab/openmmtools;

· pckroon opened on Feb 13, 2026

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

Status: Open.

#801 In choderalab/openmmtools;

· IAlibay opened on Dec 31, 2025

Temperature dependent potential

Status: Open.

#796 In choderalab/openmmtools;

· ParivasFeyzishendi opened on Oct 8, 2025

[Python 3.14] ast.Num is deprecated

🧹 cleanup

Status: Open.

#795 In choderalab/openmmtools;

· IAlibay opened on Oct 1, 2025

Replica Exchange with Solute Tempering

Status: Open.

#792 In choderalab/openmmtools;

· fzlsfrv opened on Sep 26, 2025

Potential Index error when subsampling correlated data

Status: Open.

#787 In choderalab/openmmtools;

· schuhmc opened on Aug 1, 2025

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

Status: Open.

#780 In choderalab/openmmtools;

· Nithishwer opened on May 16, 2025

NonequilibriumLangevinIntegrator for Drude Polarizable FF

Status: Open.

#774 In choderalab/openmmtools;

· smlee99 opened on Mar 30, 2025

AlchemicalFunctions for subgroups of atoms

Status: Open.

#771 In choderalab/openmmtools;

· chabi-fin opened on Mar 14, 2025