Accurate and efficient constrained molecular dynamics of polymers through 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
This paper introduces ILVES-PC, an algorithm for accurately and efficiently imposing constraints in molecular dynamics simulations, achieving significant speedups and improved accuracy over existing methods.
bioRxiv · Sep 28, 2022 · PreprintMolecular Biology