OpenMMDL๏ƒ

๐Ÿ–‹๏ธ Authors: OpenMMDL authors
๐Ÿ  Project home: https://github.com/wolberlab/OpenMMDL
๐Ÿ“– Documentation: http://openmmdl.readthedocs.io/
โš–๏ธ License: MIT
๐Ÿ”‘ Keywords: MD simulations, Protein-ligand analysis, flask-based webserver, visualization, openmm, rdkit, nglview
๐Ÿš€ Development status: Development Status :: 4 - Beta
๐Ÿ“œ Changelog: https://github.com/wolberlab/OpenMMDL/blob/main/CHANGELOG.md
๐Ÿงช Tests (latest): OpenMMDL develop CI status
๐Ÿงช Tests (develop): OpenMMDL develop CI status
Description:
Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes and the analysis thereof

Installation instructions๏ƒ

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

mamba install -c conda-forge openmmdl

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

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