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

López-Villellas, L. Kjelgaard Mikkelsen C. Ch. Galano-Frutos, J. J. Marco-Sola, S. Alastruey-Benedé, J. Ibáñez, P. Moretó, M. Sancho, J. García-Risueño, P. Accurate and efficient constrained molecular dynamics of polymers using Newton's method and special purpose code

Comput. phys. commun.

10.1016/j.cpc.2023.108742 2023

2023