An efficient electrostatic embedding QM/MM method using periodic boundary conditions based on particle-mesh Ewald sums and electrostatic potential fitted charge operators

An efficient electrostatic embedding QM/MM method using periodic boundary conditions based on particle-mesh Ewald sums and electrostatic potential fitted charge operators

Simone Bonfrate, Nicolas Ferre, Miquel Huix-Rotllant
JOURNAL OF CHEMICAL PHYSICS, 158 (2023)