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Hybrid MC/MD reaction method

Future Aspects Fragment MO-QM/MM Methodology with NAM and Hybrid MC/MD Reaction Method... [Pg.249]

Moreover, we have recently proposed and developed the hybrid Monte Carlo (MC)/Molecular Dynamics (MD) reaction method [70] to realize the practical atomistic simulation method for a massive complex chemical reacting systems. The concept of the hybrid MC/MD reaction method is shown in Fig. 8.16. First, we execute MD simulation in the region R until one (or some) pair of atoms meets the necessary conditions and select (instantaneous) configuration state r. Next, one of pairs is virtually reacted to generate a (instantaneous) configuration state s, relaxing... [Pg.249]

See other pages where Hybrid MC/MD reaction method is mentioned: [Pg.250]    [Pg.250]   
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