Abstract
The Liouville operator approach is employed to derive a new measure-preserving geometric integrator for molecular dynamics simulations in the isothermal-isobaric (NPT) ensemble. Recently, we introduced such a scheme for NPT simulations with isotropic cell fluctuations in the absence of holonomic constraints [M.E. Tuckerman et al., J. Phys. A 39 (2006) 5629]. Here, we extend this approach to include both fully flexible cell fluctuations and holonomic constraints via a new and simpler formulation of the ROLL algorithm of Martyna et al. [Martyna et al., Mol. Phys. 87 (1996) 1117]. The new algorithm improves on earlier schemes in that it possesses a simpler mathematical structure and rigorously preserves the phase space metric. The new algorithm is illustrated on two example systems, ice and liquid n-decane.
Original language | English (US) |
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Pages (from-to) | 294-305 |
Number of pages | 12 |
Journal | Chemical Physics |
Volume | 370 |
Issue number | 1-3 |
DOIs | |
State | Published - May 12 2010 |
Keywords
- Holonomic constraints
- Isothermal-isobaric ensemble
- Liouville operator
- Measure-preserving integrator
- ROLL algorithm
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry