.. _OpenMMDL:

************************************************
OpenMMDL
************************************************

| 🖋️ **Authors**: `OpenMMDL authors`_
| 🏠 **Project home:** https://github.com/wolberlab/OpenMMDL
| 📖 **Documentation:** http://openmmdl.readthedocs.io/
| ⚖️ **License:** MIT
| 🔑 **Keywords:** MD simulations, Protein-ligand analysis, flask-based webserver, visualization, openmm, rdkit, nglview
| 🚀 **Development status:** Development Status :: 4 - Beta
| 📜 **Changelog:** https://github.com/wolberlab/OpenMMDL/blob/main/CHANGELOG.md
| 🧪 **Tests (latest):** |OpenMMDL_latest| 
| 🧪 **Tests (develop):** |OpenMMDL_develop| 
| **Description:**
| *Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes and the analysis thereof*



Installation instructions
=========================

The latest version of OpenMMDL can be installed using the following:

.. code-block:: bash

    mamba install -c conda-forge openmmdl

The source code of OpenMMDL can be installed using the following:

.. code-block:: bash

    mamba install -c conda-forge
pip
numpy
plip
requests>=2.28.1
mdtraj
rdkit>=2022.03.5
pdbfixer
openff-toolkit
openmmforcefields
cudatoolkit>=11.7.0
cuda-python>=11.7.1
mdanalysis>=2.3.0
flask>=2.2.2
cairosvg
nglview
numba>=0.59.1
jupyter

    pip install git+https://github.com/wolberlab/OpenMMDL

.. _`OpenMMDL authors`:
   https://github.com/wolberlab/OpenMMDL/blob/main/AUTHORS.md

.. |OpenMMDL_latest| image:: https://img.shields.io/badge/latest-passed-green.svg
   :alt: OpenMMDL develop CI status
   :target: https://github.com/MDAnalysis/MDAKits/actions

.. |OpenMMDL_develop| image:: https://img.shields.io/badge/develop-passed-green.svg
   :alt: OpenMMDL develop CI status
   :target: https://github.com/MDAnalysis/MDAKits/actions