Author, as appears in the article.: Avalos, J.B. Salueña, C.
Department: Enginyeria Mecànica Enginyeria Química
Abstract: A reversible algorithm [enforced energy conservation (EEC)] that enforces total energy conservation for microcanonical simulations is presented. The key point is the introduction of the discrete-gradient method to define the forces from the conservative potentials, instead of the direct use of the force field at the actual position of the particle. We have studied the performance and accuracy of the EEC in two cases, namely Lennard-Jones fluid and a simple electrolyte model. Truncated potentials that usually induce inaccuracies in energy conservation are used. In particular, the reaction field approach is used in the latter. The EEC is able to preserve energy conservation for a long time, and, in addition, it performs better than the Verlet algorithm for these kinds of simulations.
licence for use: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 2470-0053
Journal volume: 89
Papper version: info:eu-repo/semantics/publishedVersion
Link to the original source: http://journals.aps.org/pre/abstract/10.1103/PhysRevE.89.053314
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Article's DOI: 10.1103/PhysRevE.89.053314
Entity: Universitat Rovira i Virgili.
Journal publication year: 2014
First page: 53314
Repositori URV