Thiel, Walter Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;
Meier, K., Thiel, W., & van Gunsteren, W. F. (2012). On the effect of a variation of the force field, spatial boundary condition and size of the QM region in QM/MM MD simulations. Journal of Computational Chemistry, 33(4), 363-378. doi:10.1002/jcc.21962.