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removing box vectors from 2.3 #182

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Merged
atravitz merged 1 commit into from
Dec 4, 2024
Merged

removing box vectors from 2.3 #182

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9 changes: 2 additions & 7 deletions showcase/openfe_showcase.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -1020,17 +1020,12 @@
"along an alchemical network which are connected by edges which carry out\n",
"calculations along Alchemical states to get free energies.\n",
"\n",
"`ChemicalSystems` take in three different things:\n",
"`ChemicalSystems` take in:\n",
"\n",
"1. A dictionary of the chemical components (e.g. `SmallMoleculeComponent`,\n",
" `ProteinComponent`, `SolventComponent`) defining the system.\n",
"\n",
"\n",
"2. Box vectors (optional), defining the shape and size of the unit cell of the\n",
" system.\n",
"\n",
"\n",
"3. An identifier name (optional), for the `ChemicalSystem`. This is used as part\n",
"2. An identifier name (optional), for the `ChemicalSystem`. This is used as part\n",
" of the hash identifier of the `ChemicalSystem`, and can help distinguish between\n",
" otherwise comparable systems."
]
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