Merge pull request #286 from OpenFreeEnergy/membrane_tutorial

Tutorial for membrane RBFE calculation

Author: atravitz

.gitignore

@@ -241,6 +241,8 @@ cookbook/assets/of3_output/temp_ligands/
 cookbook/assets/of3_output/p_aligned/
 cookbook/dg.png
 cookbook/queries.json
+membranes/a2a/a2a_complex.pdb
+membranes/transformations/
 networks/transformations/
 openmm_md/md_input/
 openmm_md/shared*

environment.yaml

@@ -16,3 +16,5 @@ dependencies:
   - python
   - openfe==1.10.0
   - openff-interchange-base != 0.5.1  # https://github.com/openforcefield/openff-interchange/issues/1450
+  - pip:
+    - git+https://github.com/OpenFreeEnergy/openfe@main