The Open Force Field Initiative is open to collaboration and is continuously seeking contributors to push forward development of the Open Force Fields and associated infrastructure. There are multiple ways someone could contribute to our efforts. See below for potential opportunities to start a research collaboration or how to contribute to our software development, or by providing quality datasets. If you have your own ideas and suggestions, please reach out to info@openforcefield.org.

Science

We often need help with some spin-off research projects that are important to us, but we don’t have capacity to perform ourselves at a given time. The list of spin-off projects of interest to us is given below. The Open Force Field Initiative investigators are also interested to provide support for grant applications submitted by our potential collaborators that might help fund the whole work or portions of it. If you would like to collaborate on any of the suggested topics or if you have your own collaboration ideas, please contact info@openforcefield.org and let us know that you are interested!

Check the list of the available Collaborative projects!

Software

If you would like to contribute to any of the software components developed by the Open Force Field Initiative, please read the guidelines here. The guide is written with the understanding that our contributors are likely NOT professional software developers, but are instead computational chemistry trainees and professionals. With this in mind, we aim to use a minimum of bleeding-edge technology and alphabet soup, and we will define any potentially unfamiliar processes or technologies the first time they are mentioned. We enforce use of certain practices (tests, formatting, coverage analysis, documentation) primarily because they are worthwhile upfront investments in the long-term sustainability of this project. The resources allocated to this project will come and go, but we hope that following these practices will ensure that minimal developer time will maintain this software far into the future.

If you would like to contribute, please post an issue on the GitHub issue tracker describing the contribution you would like to make to start a discussion. For any questions and suggestions regarding software development and contributions, please contact our head software scientist, Jeffrey Wagner.

Data

The Open Force Field Initiative is always seeking for help with curating high quality datasets that can be used for force field optimization and benchmarking. These range from molecular sets with interesting coverage of chemical space, binding free energies for host-guest and protein-ligand systems, condensed phase physical properties, small molecule crystal structures, etc. If you have interesting datasets and would like to contribute to the OpenFF’s growing data library in some other way, let us know!