Macs in Chemistry

Insanely Great Science

Python tutorials for OpenMM


This guide is a set of Jupyter notebooks intended to help researchers already familiar with molecular dynamics simulation learn how to use OpenMM in their research and software projects.

# For Mac OS X, substitute `MacOSX` for `Linux` below
bash -b ./ -p $HOME/miniconda
export PATH=$HOME/miniconda/bin:$PATH

conda install --yes -c omnia -c conda-forge jupyter notebook openmm mdtraj nglview

There is a detailed document describing OpenMM here

OpenMM is a set of libraries that lets programmers easily add molecular simulation features to their programs, and an “application layer” that exposes those features to end users who just want to run simulations. Instructions for installation under MacOSX are here.

OpenMM works on Mac OS X 10.7 or later. OpenCL is supported on OS X 10.10.3 or later.