The adaptive buffered force QM/MM method in the CP2K and AMBER software packages (pages 633–648)
Letif Mones, Andrew Jones, Andreas W. Götz, Teodoro Laino, Ross C. Walker, Ben Leimkuhler, Gábor Csányi and Noam Bernstein
Article first published online: 3 FEB 2015 | DOI: 10.1002/jcc.23839
Implementations of an adaptive method for QM/MM simulations in the CP2K and AMBER packages are presented, making it straightforward to quantum mechanically describe not only the reacting species, but also a surrounding region of solvent, because the set of quantum atoms can be changed adaptively in the simulation. Geometries and free energy profiles are compared to those of full quantum mechanical simulations to show that the method is more robust than alternatives.