choderalab/openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
PythonMIT
Issues
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ReplicaExchangeSampler failing silently on single A100 GPU when too many replicas are used
#732 opened by k2o0r - 1
- 9
Multiple GPUs
#726 opened by gitkol - 6
Example for running REMD on multiple GPUs
#713 opened by msuruzhon - 2
Hydration Free Energy with alchemlyb
#730 opened by FreeSoulIG - 1
Add AMD HIP support
#728 opened by mikemhenry - 0
Permission issue about reporter
#727 opened by hsv1472 - 0
MetropolisMonteCarloIntegrator does not work when I apply steps over time.
#724 opened by BlackPianoCat - 1
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Create analysis module/notebook
#678 opened by zhang-ivy - 1
Reference for openmmtools
#720 opened by xiki-tempula - 0
[Question] How to choose between SAMS & REMD
#719 opened by yanze039 - 3
Openmmtools without Jax?
#718 opened by sef43 - 1
Add `get_temperature()` and `set_temperature()` to our `LangevinIntegrator` base class
#716 opened by mikemhenry - 3
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Should equilibration iterations and effective production iterations be integers?
#715 opened by IAlibay - 0
ThermodynamicState.system and get_system() behavior
#674 opened by LilDojd - 7
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online_analysis_interval can no longer be None
#708 opened by xiki-tempula - 0
Fix FIREMinimizer
#707 opened by jchodera - 1
Should there be an extra context cache clearing in `multistatesampler.__del__`?
#689 opened by IAlibay - 2
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[ENH] Expose swap attempts for ReplicaExchangeSampler
#696 opened by IAlibay - 3
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Option for reporter to not create checkpoints
#703 opened by ijpulidos - 0
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[ENH] Utility for catching GPUs in exclusive mode
#697 opened by IAlibay - 0
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FIREMinimizationIntegrator fails on explicitly solvated system using CPU platform
#686 opened by IAlibay - 2
alchemical sterics exclude sigma
#682 opened by Dan-Burns - 0
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Change test framework to pytest
#661 opened by ijpulidos - 15
incompatible with the netCDF4 stack
#666 opened by xiki-tempula - 1
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MultiStateReporter bugs: NetCDF: Filter error: bad id or parameters or duplicate filter
#663 opened by lucl13 - 0
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Alchemical Regions do not Interact / Clarification
#656 opened by Dan-Burns