Kirkwood-Buff thermodynamics derived from grand canonical molecular dynamics and DRISM calculations

DOI10.1006/JCPH.1998.6183zbMath1018.80500OpenAlexW2020850923MaRDI QIDQ1305951

John S. Perkyns, B. Montgomery Pettitt, Gillian C. Lynch

Publication date: 4 September 2003

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1006/jcph.1998.6183

Mathematics Subject Classification ID

Classical flows, reactions, etc. in chemistry (92E20) Thermodynamics of continua (80A17) Classical and relativistic thermodynamics (80A10)

Cites Work

• RATTLE: A velocity version of the SHAKE algorithm for molecular dynamics calculations

This page was built for publication: Kirkwood-Buff thermodynamics derived from grand canonical molecular dynamics and DRISM calculations