Reactive Martini

Chemical reactions with Martini ?? Indeed !!

Author

Daniel Ramirez

Published

May 21, 2024

See the paper by Selim Sami, explaining a pragmatic way to capture chemical reactivity in Martini with the clever use of virtual sites: https://doi.org/10.1021/acs.jctc.2c01186.

All the required input files together with tutorials on its use are provided as SI.