2 papers
physics.chem-ph2025
ILVES: Accurate and efficient bond length and angle constraints in molecular dynamics
Lorién López-Villellas, Carl Christian Kjelgaard Mikkelsen, Juan José Galano-Frutos +7
All-atom, force field-based molecular dynamics simulations are essential tools in computational chemistry, enabling the prediction and analysis of biomolecular systems with atomic-…
math.NA2024
The need for accuracy and smoothness in numerical simulations
Carl Christian Kjelgaard Mikkelsen, Lorién López-Villellas
We consider the problem of estimating the error when solving a system of differential algebraic equations. Richardson extrapolation is a classical technique that can be used to jud…