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Fix the potential energy standard deviation of the harmonic oscillator test systems
#823Mohit-Ak opened Oct 28, 2026
3
Scale replica velocities after a temperature permutation
#815shaneraphel opened Sep 17, 2026
Basic MultiStateSampler example
#814ijpulidos opened Sep 9, 2026Contributor1 of 5 tasks
1
Dihedral MCMove PR Updated
#804egreenberg7 opened Jan 14, 20265 tasks done
Add option for deterministic swap order (DEO) to ReplicaExchangeSampler
#799pujaltes opened Nov 24, 20255 tasks done
4
Implementation of Girsanov reweighting in openmmtools integrator module
#729anyschaefer opened Apr 26, 20241 task
6
[WIP] Add explicit deletion to contexts in ContextCache on empty
#690dotsdl opened Apr 20, 2023Member5 tasks 0.28.0
6
remove del operator on PhaseAnalyzer
#634richardjgowers opened Nov 25, 2022Contributor
6
[DNM] added openmm 8 beta to test matrix + fix bug with test
#628mikemhenry opened Nov 1, 2022Contributor1 of 5 tasks
12
openmm-ml compatibility for generic MultiStateSampler objects
#598dominicrufa opened Jul 6, 2022Contributor5 tasks
1
Add changelog entry spot to checklist
#591mikemhenry opened Jun 6, 2022Contributor
1
Add dihedral MCMove class
#479zhang-ivy opened Aug 27, 2020Contributor5 tasks done
4
FAHCustomNEQIntegrator
#476dominicrufa opened Jul 15, 2020Contributor
[WIP] Solvent-solute splitting
#439maxentile opened Sep 26, 2019Member3 of 9 tasks
22
[WIP] Alchemical Custom Forces + Custom Lennard-Jones Switching
#431Olllom opened Jul 20, 2019Contributor1 of 6 tasks
16
Expanded ensemble
#421ajsilveira opened May 10, 2019
32
Fixing FIREMinimizerIntegrator
#420hannahbrucemacdonald opened Apr 29, 2019Contributor4 tasks
1
[WIP] Stage three sams
#417hannahbrucemacdonald opened Apr 23, 2019Contributor4 tasks
1
[WIP] Convert restraint forces to inherit from CVCustomForce
#369andrrizzi opened Sep 17, 2018Contributor
2
[WIP] Add XC GHMC + RESPA integrators.
#356kyleabeauchamp opened Jun 5, 2018Collaborator2 of 4 tasks
9
[WIP] Refactor alchemy subpackage and add HybridTopologyFactory
#339jchodera opened Mar 15, 2018Member
Modified MC rotation moves
#331kamran-haider opened Feb 8, 2018
3
[WIP] SAMS samplers and documentation
#214jchodera opened Jun 5, 2017Member2 tasks
13
[WIP] Implement basic tagging system for testsystems
#197jchodera opened May 14, 2017Member
2
[WIP] Distributed computing with celery
#128jchodera opened Feb 8, 2017Member
3

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All pull requests

Fix the potential energy standard deviation of the harmonic oscillator test systems

Scale replica velocities after a temperature permutation

Basic MultiStateSampler example

Dihedral MCMove PR Updated

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

Implementation of Girsanov reweighting in openmmtools integrator module

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

remove del operator on PhaseAnalyzer

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

`openmm-ml` compatibility for generic `MultiStateSampler` objects

Add changelog entry spot to checklist

Add dihedral MCMove class

FAHCustomNEQIntegrator

[WIP] Solvent-solute splitting

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

Expanded ensemble

Fixing FIREMinimizerIntegrator

[WIP] Stage three sams

[WIP] Convert restraint forces to inherit from CVCustomForce

[WIP] Add XC GHMC + RESPA integrators.

[WIP] Refactor alchemy subpackage and add HybridTopologyFactory

Modified MC rotation moves

[WIP] SAMS samplers and documentation

[WIP] Implement basic tagging system for testsystems

[WIP] Distributed computing with celery

Pull requests