Time-reversible equilibrium and nonequilibrium isothermal-isobaric simulations with centered-difference Stoermer algorithms
- 1 April 1990
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 41 (8) , 4552-4553
- https://doi.org/10.1103/physreva.41.4552
Abstract
We describe simple, stable, and economical numerical methods for implementing temperature and pressure controls in equilibrium and nonequilibrium Nosé-Hoover dynamics. These methods substantially increase the efficiency of large-scale simulations.Keywords
This publication has 2 references indexed in Scilit:
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- Shear viscosities away from the melting line: A comparison of equilibrium and nonequilibrium molecular dynamicsThe Journal of Chemical Physics, 1983