Free energy profile along a discretized reaction path via the hyperplane constraint force and torque.

Abstract

By employing mechanical work analogies, we derive a convenient computational approach for evaluation of the free energy profile (FEP) along some discretized path defined as a sequence of hyperplanes. A hyperplane is fully specified by any of its point and a tangent vector. The FEP is obtained as an integral of two components. The translational component of… (More)

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