femto
A comprehensive toolkit for predicting free energies
A comprehensive toolkit for predicting free energies
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A framework that aims to offer not only a compact and comprehensive toolkit for predicting binding free energies using methods including ATM and SepTop, but also a full suite of utilities for running advanced simulations using OpenMM, including support for HREMD and REST2.
Summary
A comprehensive toolkit for predicting free energies
Last Updated
Jan 9, 2025 at 13:18
License
MIT
Total Downloads
6.3K
Supported Platforms
GitHub Repository
https://github.com/psivant/femtoDocumentation
https://psivant.github.io/femto/latest/