Generalized Langevin method for Molecular Dynamics of isomerization reactions in solution

he Molecular Dynamics of two types of isomerization reactions: XNC --> XCN (X = CH3) and Boat --> Chair Conformation of methylcyclohexane (with the substituent in axial position) in rare gas solvent are modeled using the Generalized Langevin Equations, and are compared in terms of reactivity (at various pressures and temperatures of the solvent and several internal energies of the solute) to the results of full deterministic Molecular Dynamics, In the GLE dynamics force correlation functions are calculated for each atom of the solute molecule by previous MD simulations and the corresponding memory kernels, defined in the range of a few hundred fs, are evaluated before to preceed to the numerical integration of the GLE momentum derivatives. The overall agreement for rate constant results between the full MD calculations and GLE method model is very encouraging.