Accurate and efficient constrained molecular dynamics of polymers using Newton's method and special purpose code

Lorién López-Villellas, Carl Christian Kjelgaard Mikkelsen, Juan José Galano-Frutos, Santiago Marco-Sola, Jesús Alastruey-Benedé, Pablo Ibáñez, Miquel Moretó, Javier Sancho, Pablo García-Risueño. Accurate and efficient constrained molecular dynamics of polymers using Newton's method and special purpose code. Computer Physics Communications, 288:108742, July 2023. [doi]

Abstract

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