qmmm multilayer multiscaleCongratulations to our PhD student Michele Nottoli for his publication entitled: Energy, Structures, and Response Properties with a Fully Coupled QM/AMOEBA/ddCOSMO Implementation. In this work, we present the implementation of a fully coupled polarizable QM/MM/continuum model based on the AMOEBA polarizable force field and the domain decomposition implementation of the conductor-like screening model.

Energies, response properties, and analytical gradients with respect to both QM and MM nuclear positions are available, and a generic, atomistic cavity can be employed.

Link: https://doi.org/10.1021/acs.jctc.1c00555