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updates to t4lysozyme rbfe example #246

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Merged
atravitz merged 8 commits into from
Oct 24, 2025
Merged

updates to t4lysozyme rbfe example #246

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2790e72
bump rc releases to v1.7.0
atravitz Oct 23, 2025
9399bb4
bump CI to use python 3.12
atravitz Oct 23, 2025
d098e67
update README
atravitz Oct 23, 2025
a4754b4
bump binder env version for testing
atravitz Oct 23, 2025
d671aa9
Merge branch 'main' into bump_rc_releases_to_1.7
atravitz Oct 24, 2025
151bdd3
Merge branch 'main' into bump_rc_releases_to_1.7
atravitz Oct 24, 2025
691c04b
updates to t4lysozyme rbfe example
atravitz Oct 24, 2025
1596429
Merge branch 'main' into update-t4lysozyme
atravitz Oct 24, 2025
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3 changes: 2 additions & 1 deletion openmm_rbfe/OpenFE_showcase_1_RBFE_of_T4lysozyme.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -44,7 +44,7 @@
"if \"COLAB_RELEASE_TAG\" in os.environ:\n",
" !pip install -q condacolab\n",
" import condacolab\n",
" condacolab.install_from_url(\"https://github.com/OpenFreeEnergy/openfe/releases/download/v1.0.0/OpenFEforge-1.0.0-Linux-x86_64.sh\")"
" condacolab.install_from_url(\"https://github.com/OpenFreeEnergy/openfe/releases/download/v1.7.0/OpenFEforge-1.7.0-Linux-x86_64.sh\")"
]
},
{
Expand Down Expand Up @@ -885,6 +885,7 @@
"\n",
"rbfe_settings.simulation_settings.equilibration_length = 10 * unit.picosecond\n",
"rbfe_settings.simulation_settings.production_length = 50 * unit.picosecond\n",
"rbfe_settings.engine_settings.gpu_device_index = None # default is to require CUDA, None allows for falling back to OpenCL or CPU\n",
"\n",
"pprint(rbfe_settings.simulation_settings.dict())"
]
Expand Down
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