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A Robust, Symmetric Operator-Composition Integrator for the Berendsen Temperature-Control Molecular Dynamics Equation

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The Berendsen equations of motion (EOM) are widely used for controlling the temperature of a target physical system in molecular dynamics simulations. Its numerical integration, however, has never ... Click to show full abstract

The Berendsen equations of motion (EOM) are widely used for controlling the temperature of a target physical system in molecular dynamics simulations. Its numerical integration, however, has never ...

Keywords: temperature; molecular dynamics; robust symmetric; symmetric operator; composition integrator; operator composition

Journal Title: Journal of the Physical Society of Japan
Year Published: 2020

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