From 2bc6add139c4cd68692a621475a0df1fa0dc6ea9 Mon Sep 17 00:00:00 2001
From: hannahbaumann <hbaumann@uci.edu>
Date: Tue, 1 Oct 2024 10:53:33 +0200
Subject: [PATCH] Update README.md

---
 README.md | 32 ++++++++++++++++++++++++++++----
 1 file changed, 28 insertions(+), 4 deletions(-)

diff --git a/README.md b/README.md
index 67d8223..d5e52e5 100644
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+++ b/README.md
@@ -5,14 +5,38 @@ openfe-gromacs
 [![codecov](https://codecov.io/gh/OpenFreeEnergy/openfe-gromacs/branch/main/graph/badge.svg)](https://codecov.io/gh/OpenFreeEnergy/openfe-gromacs/branch/main)
 [![documentation](https://readthedocs.org/projects/openfe-gromacs/badge/?version=latest)](https://openfe-gromacs.readthedocs.io/en/latest/?badge=latest)
 
-Gromacs-based protocols for Open Free Energy
+# `openfe-gromacs` - A Python package for GROMACS-based Protocols
 
-### Copyright
+The `openfe-gromacs` package provides protocols for running simulations in GROMACS.
 
-Copyright (c) 2024, Open Free Energy
+## License
 
+This library is made available under the [MIT](https://opensource.org/licenses/MIT) open source license.
 
-#### Acknowledgements
+## Install
 
+### Development version
+
+The development version of `openfe_gromacs` can be installed directly from the `main` branch of this repository.
+
+First install the package dependencies using `mamba`:
+
+```bash
+mamba env create -f environment.yml
+```
+
+The openfe-gromacs library can then be installed via:
+
+```
+python -m pip install --no-deps .
+```
+
+## Authors
+
+The OpenFE development team.
+
+## Acknowledgements
+
+OpenFE is an [Open Molecular Software Foundation](https://omsf.io/) hosted project.
 Project based on the
 [Computational Molecular Science Python Cookiecutter](https://github.com/molssi/cookiecutter-cms) version 1.1.