Skip to content

Commit 42a29cd

Browse files
committed
Add link to CLI tutorial
1 parent 378b438 commit 42a29cd

1 file changed

Lines changed: 9 additions & 1 deletion

File tree

openmm_rbfe/rbfe_membrane_protein.ipynb

Lines changed: 9 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1012,7 +1012,7 @@
10121012
"source": [
10131013
"## Writing the `Transformation`s to disk\n",
10141014
"\n",
1015-
"We'll write out each transformation to disk, so that they can be run independently using the openfe quickrun command:"
1015+
"We'll write out each transformation to disk, so that they can be run independently using the `openfe quickrun` command:"
10161016
]
10171017
},
10181018
{
@@ -1031,6 +1031,14 @@
10311031
"for transformation in network.edges:\n",
10321032
" transformation.to_json(transformation_dir / f\"{transformation.name}.json\")"
10331033
]
1034+
},
1035+
{
1036+
"cell_type": "markdown",
1037+
"id": "6f0085a5-d5a9-43b9-bb38-43deca490d2d",
1038+
"metadata": {},
1039+
"source": [
1040+
"Each of these individual `.json` files contains a `Transformation`, which contains all the information to run the calculation. These could be farmed out as individual jobs on a HPC cluster. For details on running them, please follow from the section on running simulations in the CLI tutorial (https://docs.openfree.energy/en/latest/tutorials/rbfe_cli_tutorial.html)"
1041+
]
10341042
}
10351043
],
10361044
"metadata": {

0 commit comments

Comments
 (0)