most citedA parallel multistate framework for atomistic non-equilibrium reaction dynamics of solutes in strongly interacting organic solvents

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physics.chem-ph2014★ 49 cited

A parallel multistate framework for atomistic non-equilibrium reaction dynamics of solutes in strongly interacting organic solvents

David R. Glowacki, Andrew J. Orr-Ewing, Jeremy N. Harvey

We describe a parallel linear-scaling computational framework developed to implement arbitrarily large multi-state empirical valence bond (MS-EVB) calculations within CHARMM. Force…