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(c) For a comparison of quantum mechanical/molecular mechanical (QM/MM) and quantum mechanical-free energy (QM-FE) methodologies, see: (i) CHARMM version 24bl, 1995: Prof. M. Karplus, Department of Chemistry, Harvard University, 12 Oxford Street, Cambridge, MA 02138. (ii) Gunsteren, W. F. van; Billeter, S. R.; Eising, A. A.; Hunenberger, P. H.; Kruger, P.; Mark, A. E.; Scott, W. R. P.; Tironi, I. G. Biomolecular Simulation: The GROMOS96 Manual and user Guide; Biomos b. v.: Zurich and Groningen. 1996.
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