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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-…
physics.chem-ph2011★ 9 cited
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…