Macs in Chemistry

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OpenMM update


OpenMM version 7.7.0 has been released

A major focus of this release is on improved force field support. The following have been added.

  • GLYCAM is now available for use with Amber14. This is a force field for simulating carbohydrates and glycosylated proteins.
  • GBSA implicit solvent is now available for use with Amber14 and CHARMM36. We previously had it for earlier Amber force fields, but not for the more recent ones.
  • AMOEBA 2018 is now available, superseding the older 2013 version.

Full details here

ARM based Macs are fully supported.

OpenMM is a toolkit for molecular simulation using high performance GPU code

conda install -c conda-forge openmm

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.