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Perses
Experiments with expanded ensemble simulation to explore chemical and mutational space.
Notice
Please be aware that this code is made available in the spirit of open science, but is currently pre-alpha--that is, it is not guaranteed to be completely tested or provide the correct results, and the API can change at any time without warning. If you do use this code, do so at your own risk. We appreciate your input, including raising issues about potential problems with the code, but may not be able to address your issue until other development activities have concluded.
Manifest
perses/- Package containing code for performing expanded ensemble simulationsexamples/- Contains examples for various systems and methods of simulationattic/- some old code that may be useful as part of the new setupdevtools/- Continuous integration and packaging utilities
Authors
- Patrick B. Grinaway
- Julie M. Behr
- John D. Chodera