Tristan Bereau

Tristan Bereau

Auto-martini

Software package for simulating adsorption and diffusion of molecules in flexible nanoporous materials

Authors

Tristan Bereau, Kiran H. Kanekal, Mara Jochum, Andrew Abi-Mansour

auto_martini: Automated parametrization of the Martini force field for small molecules

For a detailed account of the software, see:

Bereau and Kremer, J Chem Theory Comput, DOI:10.1021/acs.jctc.5b00056 (2015) link

Auto-martini