A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble

By Mark E. Tuckerman, J. Alejandre, R. López-Rendón, Andrea L. Jochim, G. Martyna. 2006

476 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Biomedical Engineering, Numerical Analysis

View Paper: https://www.semanticscholar.org/paper/a1068525ce7fe658fcb4f06ab2064eb38d19fbda

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In Atomic and Molecular Physics, and Optics

1. David Dubbeldam
2. Randall Q. Snurr
3. Sofía Calero
4. D. Ellis

In Biomedical Engineering

1. Randall Q. Snurr
2. Sofía Calero
3. D. Ellis
4. David Dubbeldam

In Numerical Analysis

1. David Dubbeldam

Citations in the corpus

• RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials (2016, methodology): “Thermo- and barostats can be combined with the Miller scheme to control the temperature and pressure.[68,70,71] Figure 9 shows that this type of scheme has excellent energy conservation over many nanoseconds.”
• A new perspective on the order-n algorithm for computing correlation functions (2009, methodology): “The ensemble was NVT using the Nose–Hoover chain method of Martyna and Tuckerman 26-28 .”