Skip to content

Commit cf41975

Browse files
authored
Merge pull request #182 from OpenFreeEnergy/181-showcase-notebook-incorrectly-says-we-can-set-box-dimensions-via-the-chemicalsystem
removing box vectors from 2.3
2 parents dc61e8d + 9ab1197 commit cf41975

File tree

1 file changed

+2
-7
lines changed

1 file changed

+2
-7
lines changed

showcase/openfe_showcase.ipynb

Lines changed: 2 additions & 7 deletions
Original file line numberDiff line numberDiff line change
@@ -1020,17 +1020,12 @@
10201020
"along an alchemical network which are connected by edges which carry out\n",
10211021
"calculations along Alchemical states to get free energies.\n",
10221022
"\n",
1023-
"`ChemicalSystems` take in three different things:\n",
1023+
"`ChemicalSystems` take in:\n",
10241024
"\n",
10251025
"1. A dictionary of the chemical components (e.g. `SmallMoleculeComponent`,\n",
10261026
" `ProteinComponent`, `SolventComponent`) defining the system.\n",
10271027
"\n",
1028-
"\n",
1029-
"2. Box vectors (optional), defining the shape and size of the unit cell of the\n",
1030-
" system.\n",
1031-
"\n",
1032-
"\n",
1033-
"3. An identifier name (optional), for the `ChemicalSystem`. This is used as part\n",
1028+
"2. An identifier name (optional), for the `ChemicalSystem`. This is used as part\n",
10341029
" of the hash identifier of the `ChemicalSystem`, and can help distinguish between\n",
10351030
" otherwise comparable systems."
10361031
]

0 commit comments

Comments
 (0)