From a4967525a81b37ffd4b85b1237f2fff81b7fcbbd Mon Sep 17 00:00:00 2001 From: Irfan Alibay Date: Sat, 13 May 2023 20:38:01 +0100 Subject: [PATCH] update tutorial to mention complex of vacuum --- rbfe_tutorial/python_tutorial.ipynb | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rbfe_tutorial/python_tutorial.ipynb b/rbfe_tutorial/python_tutorial.ipynb index ae9c74a..900e818 100644 --- a/rbfe_tutorial/python_tutorial.ipynb +++ b/rbfe_tutorial/python_tutorial.ipynb @@ -189,7 +189,7 @@ "\n", "The `LigandNetwork` only knows about the small molecules and the alchemical connections between them. It doesn't know anything about environment (e.g., solvent) or about the `Protocol` that will be used during the simulation.\n", "\n", - "That information in included in a `Transformation`. Each of these transformations corresponds to a single leg of the simulation campaign, so for each edge in the `LigandNetwork`, we will create two `Transformation`s: one for vacuum and one for solvent.\n", + "That information in included in a `Transformation`. Each of these transformations corresponds to a single leg of the simulation campaign, so for each edge in the `LigandNetwork`, we will create two `Transformation`s: one for the complex and one for solvent.\n", "\n", "In practice, this will be done for each edge of the `LigandNetwork` in a loop, but for illustrative purposes we'll dive into the details of creating a single transformation. In particular, we'll create the solvent leg for the pair of molecules we selecting for the mapping above." ]