The paper addresses ways of easily running FreeEnergy workflows for computing binding free energies based on the D3R grand challenge 4 dataset.
- Antonia S. J. S. Mey, UoE, UK
- Lester O. Hedges, UoB, UK
- Julien Michel, UoE, UK
- Christopher Woods, UoB, UK
- Feel free to contirbute
This paper is being developed as a living document, open to changes from the community. You can read more about the concept of writing a paper in the same way one would write software code in the essay "Paper writing as code development". If you have comments or suggestions, we welcome them! Please submit them as issues to this GitHub repository so they can be recorded and given credit for the contribution. Specific changes can be proposed via pull requests.
- prerelease: currently working on first release version
- 17.01.2019 First draft and overview of Data from SOMD GC4 submission added.