Chemical reaction dynamics transition regularity

The applications below illustrate the results obtained with only the first version of the QM/MM method (Section 1II.3.4.1) aimed at regular TMS without large-amplitude nuclear motions (no chemical reactions and/or conformational transitions). As it can be seen from the scheme of computer implementation, the versions III.3.4.2 and III.3.4.3 can be regarded as a continuation of the version III.3.4.1 to include MD simulation for more complicated nuclear dynamics. 

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