Installation¶

Installing via conda¶

The simplest way to install the Open Forcefield Toolkit is via the conda package manager. Packages are provided on the omnia Anaconda Cloud channel for Linux, OS X, and Win platforms. The openforcefield Anaconda Cloud page has useful instructions and download statistics.

If you are using the anaconda scientific Python distribution, you already have the conda package manager installed. If not, the quickest way to get started is to install the miniconda distribution, a lightweight minimal installation of Anaconda Python.

On linux, you can install the Python 3 version into $HOME/miniconda3 with (on bash systems):

$ wget https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh
$ bash ./Miniconda3-latest-Linux-x86_64.sh -b -p $HOME/miniconda3
$ source ~/miniconda3/etc/profile.d/conda.sh
$ conda activate base

On osx, you want to use the osx binary

$ curl https://repo.continuum.io/miniconda/Miniconda3-latest-MacOSX-x86_64.sh -O
$ bash ./Miniconda3-latest-MacOSX-x86_64.sh -b -p $HOME/miniconda3
$ source ~/miniconda3/etc/profile.d/conda.sh
$ conda activate base

You may want to add the new source ~/miniconda3/etc/profile.d/conda.sh line to your ~/.bashrc file to ensure Anaconda Python can enabled in subsequent terminal sessions. conda activate base will need to be run in each subsequent terminal session to return to the environment where the toolkit will be installed.

Note that openforcefield will be installed into this local Python installation, so that you will not need to worry about disrupting existing Python installations.

Note

Installation via the conda package manager is the preferred method since all dependencies are automatically fetched and installed for you.

Required dependencies¶

The openforcefield toolkit makes use of the Omnia and Conda Forge free and open source community package repositories:

$ conda config --add channels omnia --add channels conda-forge
$ conda update --all

This only needs to be done once.

Note

If automation is required, provide the --yes argument to conda update and conda install comamnds. More information on the conda command-line API can be found in the conda online documentation.

Release build¶

You can install the latest stable release build of openforcefield via the conda package with

$ conda config --add channels omnia --add channels conda-forge
$ conda install openforcefield

This version is recommended for all users not actively developing new forcefield parameterization algorithms.

Note

The conda package manager will install dependencies from binary packages automatically, including difficult-to-install packages such as OpenMM, numpy, and scipy. This is really the easiest way to get started.

Upgrading your installation¶

To update an earlier conda installation of openforcefield to the latest release version, you can use conda update:

$ conda update openforcefield

Optional dependencies¶

This toolkit can optionally make use of the OpenEye toolkit if the user has a license key installed. Academic laboratories intending to release results into the public domain can obtain a free license key, while other users (including academics intending to use the software for purposes of generating protected intellectual property) must pay to obtain a license.

To install the OpenEye toolkits (provided you have a valid license file):

$ conda install --yes -c openeye openeye-toolkits

No essential openforcefield release capabilities require the OpenEye toolkit, but the Open Force Field developers make use of it in parameterizing new open source force fields. It is known that there are certain differences in toolkit behavior between RDKit and OpenEye when reading a small fraction of molecules, and we encourage you to report any unexpected behavior that may be caused by toolkit differences to our issue tracker.