ILVES: Accurate and Efficient Bond Length and Angle Constraints in Molecular Dynamics

López-Villellas, Lorién Mikkelsen, Carl Christian Kjelgaard Galano-Frutos, Juan José Marco-Sola, Santiago Alastruey-Benedé, Jesús Ibáñez, Pablo Echenique, Pablo Moretó, Miquel De Rosa, Maria Cristina García-Risueño, Pablo ILVES: Accurate and Efficient Bond Length and Angle Constraints in Molecular Dynamics

J. Chem. Theory Comput.

10.1021/acs.jctc.5c01376 2025

2025