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Pull requests: choderalab/openmmtools

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Pull requests list

Implementation of Girsanov reweighting in openmmtools integrator module
#729 opened Apr 26, 2024 by anyschaefer Loading…
1 task
4
Test pr
#725 opened Feb 26, 2024 by mikemhenry Loading…
MultiStateReporter variable pos/vel save frequency
#712 opened Jul 13, 2023 by richardjgowers Loading…
4 of 5 tasks
@richardjgowers
17
add python 3.11 to CI
#702 opened Jun 2, 2023 by mikemhenry • Draft
5 tasks
1
[WIP] Add explicit deletion to contexts in ContextCache on empty
⬆️ high-priority 🐛 bug
#690 opened Apr 20, 2023 by dotsdl Loading…
5 tasks
0.23.2
6
Replacing Fire minimization with LocalEnergyMinimizer
#672 opened Mar 28, 2023 by ijpulidos Loading…
1 of 5 tasks
1
18
remove del operator on PhaseAnalyzer
#634 opened Nov 25, 2022 by richardjgowers Loading…
1
6
[DNM] added openmm 8 beta to test matrix + fix bug with test
#628 opened Nov 1, 2022 by mikemhenry Loading…
1 of 5 tasks
1
12
openmm-ml compatibility for generic MultiStateSampler objects
#598 opened Jul 6, 2022 by dominicrufa Loading…
5 tasks
1
Add changelog entry spot to checklist
#591 opened Jun 6, 2022 by mikemhenry Loading…
1
Add dihedral MCMove class
low-effort medium-priority 🌠 enhancement
#479 opened Aug 27, 2020 by zhang-ivy Loading…
5 tasks done
@ijpulidos
4
FAHCustomNEQIntegrator
⬆️ high-priority high-effort 🌠 enhancement
#476 opened Jul 15, 2020 by dominicrufa Loading…
@jchodera
[WIP] Solvent-solute splitting
#439 opened Sep 26, 2019 by maxentile Loading…
3 of 9 tasks
22
[WIP] Alchemical Custom Forces + Custom Lennard-Jones Switching
#431 opened Jul 20, 2019 by Olllom Loading…
1 of 6 tasks
16
Expanded ensemble
#421 opened May 10, 2019 by ajsilveira Loading…
32
Fixing FIREMinimizerIntegrator
#420 opened Apr 29, 2019 by hannahbrucemacdonald Loading…
4 tasks
1
[WIP] Stage three sams
#417 opened Apr 23, 2019 by hannahbrucemacdonald Loading…
4 tasks
1
[WIP] Convert restraint forces to inherit from CVCustomForce
#369 opened Sep 17, 2018 by andrrizzi Loading…
2
[WIP] Add XC GHMC + RESPA integrators.
#356 opened Jun 5, 2018 by kyleabeauchamp Loading…
2 of 4 tasks
9
[WIP] Refactor alchemy subpackage and add HybridTopologyFactory
#339 opened Mar 15, 2018 by jchodera Loading…
Modified MC rotation moves
#331 opened Feb 8, 2018 by kamran-haider Loading…
3
[WIP] SAMS samplers and documentation
#214 opened Jun 5, 2017 by jchodera Loading…
2 tasks
13
[WIP] Implement basic tagging system for testsystems
#197 opened May 14, 2017 by jchodera Loading…
2
[WIP] Distributed computing with celery
#128 opened Feb 8, 2017 by jchodera Loading…
3
[WIP] Implement FIRE minimizer as CustomIntegrator
#102 opened Nov 3, 2015 by jchodera Loading…
3
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