Department of Chemistry and Center for Biophysica

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Accelerated Superposition State Molecular Dynamics for Condensed Phase Systems

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Introduction Molecular dynamics (MD) simulation models the time evolution of a given atomistic-level system by integrating Newton’s equations of motion.1–3 Extensions to MD employ dynamics described by a Langevin equation4–6 or variations of the previous differential equations with additional param- eters (e.g., friction coefficients) or degrees of freedom (e.g., Nosé-Hoover thermostats1,7–9 ). The integration of the underlying equations of motion are limited in time; in fact, ...

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Department of Chemistry and Center for Biophysica • Department of Chemistry and Center for Biophysica