3 papers
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-…
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…
How accurate does Newton have to be?
Carl Christian Kjelgaard Mikkelsen, Lorién López-Villellas, Pablo García-Risueño
We analyze the convergence of quasi-Newton methods in exact and finite precision arithmetic. In particular, we derive an upper bound for the stagnation level and we show that any s…