9 citations · 9 across the 3 of their papers we have counts for
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-…
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…
The canonical equilibrium of constrained molecular models
Pablo Echenique, Claudio N. Cavasotto, Pablo García-Risueño
In order to increase the efficiency of the computer simulation of biological molecules, it is very common to impose holonomic constraints on the fastest degrees of freedom; normall…