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Scaling plot for the MS-RMD, SCC-DFTB-based QM/MM, and BLYP-based QM/MM simulations of CcO. The blue curve is for MS-RMD, the green is for SCC-DFTB, and the red curve is for BLYP-based QM/MM. The MS-RMD method is at least 3 orders of magnitude faster than the BLYP-based QM/MM method and 2 orders of magnitude faster than SCC-DFTB-based QM/MM, while showing more favorable scaling properties over processors (the SCC-DFTB CHARMM code is not scalable).
