This repository describes setting up and running host-guest binding free energy calculations on cyclodextrins using the SMIRNOFF99Frosst force field.
For information related to the setup and analysis of the calculations, please see:
- GitHub repository used to convert AMBER input files from GAFF force field to SMIRNOFF99Frosst.
- GitHub repository for setting up the attach-pull-release calculations using
- GitHub repository for analyzing the simulations and generating the plots in this manuscript.
- GitHub repository for the Open Force Field group containing the toolkit and force field XML file.
Except when noted otherwise, the entirety of this repository is licensed under a CC BY 4.0 License (
LICENSE.md), which allows reuse with attribution.
Please attribute by linking to https://github.com/slochower/smirnoff-host-guest-manuscript.
Since CC BY is not ideal for code and data, certain repository components are also released under the CC0 1.0 public domain dedication (
All files matched by the following glob patterns are dual licensed under CC BY 4.0 and CC0 1.0:
All other files are only available under CC BY 4.0, including:
Except for the following files with different licenses:
Please open an issue for any question related to licensing.