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Accelerated Quantum Molecular Dynamics Suite for Reactive Systems

Suite of programs (AMolDC) for time-dependent multilevel QM/MM simulations using MP2/McLean, SVWN/6-31G, and RHF/STO-3G levels of theory. Development by Michael R. Salazar for complex gas-phase systems. Incorporates discontinuous total potential for continuous kinetic energy in NVT simulations.

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Accelerated Quantum Molecular Dynamics Suite for Reactive Systems

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  1. A suite of programs called Accelerated Molecular Dynamics with Chemistry (AMolDC) has been written, tested, and employed in order to perform time-dependent, multilevel QM/MM simulations. The Development of Accelerated Quantum Molecular Dynamics for Complex Gas-Phase Reactive SystemsMichael R. Salazar, Department of Chemistry, Union University, Jackson, TN 38305 110 Atom simulation using MP2/McLean and Chandler, SVWN/6-31G, and RHF/STO-3G levels of theory Radically discontinuous total potential producing continuous kinetic energy and canonical (NVT) simulations

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