The installers are between 200 and 300 MB each, and can be downloaded from the “Assets” section of the Toolkit’s GitHub Releases page. The installers are very similar to the widely-used Miniconda *.sh files.Īccordingly, installation using the “single-file installer” does not require root access. These installers have few requirements beyond a Linux or OSX operating system and will, in one command, produce a functional Python executable containing the Open Force Field Toolkit, as well as all required dependencies. These are provided primarily for users who do not have access to the Anaconda cloud for installing packages.

What should I try next?Īlternative method: Single-file installer ¶Īs of release 0.4.1, single-file installers are available for each Open Force Field Toolkit release. My conda installation of the toolkit doesn’t appear to work.What do you recommend as a starting point?.Can I use an AMBER (or GROMACS) topology/coordinate file as a starting point for applying a SMIRNOFF force field?.Input files for applying SMIRNOFF parameters.Examples using SMIRNOFF with the toolkit.The openforcefield reference implementation.Partial charge and electrostatics models.SMIRNOFF independently applies parameters to each class of potential energy terms.Support for molecular simulation packages.

The SMIRks Native Open Force Field (SMIRNOFF) specification.

0.4.0 - Performance optimizations and support for SMIRNOFF 0.3 specification.

0.5.0 - GBSA support and quality-of-life improvements.

0.5.1 - Adding the parameter coverage example notebook.

0.7.0 - Charge Increment Model, Proper Torsion interpolation, and new Molecule methods.

0.7.1 - OETK2020 Compatibility and Minor Update.

0.7.2 - Bugfix and minor feature release.

0.8.1 - Bugfix and minor feature release.

Alternative method: Single-file installer.

Conda installation