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) |
|---|---|
| Pages (from-to) | 294-305 |
| Number of pages | 12 |
| Journal | Chemical Physics |
| Volume | 370 |
| Issue number | 1-3 |
| DOIs | |
| State | Published - May 12 2010 |
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Keywords
- Holonomic constraints
- Isothermal-isobaric ensemble
- Liouville operator
- Measure-preserving integrator
- ROLL algorithm
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Physics and Astronomy(all)
Cite this
Measure-preserving integrators for molecular dynamics in the isothermal-isobaric ensemble derived from the Liouville operator. / Yu, Tang Qing; Alejandre, José; López-Rendón, Roberto; Martyna, Glenn J.; Tuckerman, Mark.
In: Chemical Physics, Vol. 370, No. 1-3, 12.05.2010, p. 294-305.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Measure-preserving integrators for molecular dynamics in the isothermal-isobaric ensemble derived from the Liouville operator
AU - Yu, Tang Qing
AU - Alejandre, José
AU - López-Rendón, Roberto
AU - Martyna, Glenn J.
AU - Tuckerman, Mark
PY - 2010/5/12
Y1 - 2010/5/12
N2 - 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.
AB - 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.
KW - Holonomic constraints
KW - Isothermal-isobaric ensemble
KW - Liouville operator
KW - Measure-preserving integrator
KW - ROLL algorithm
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U2 - 10.1016/j.chemphys.2010.02.014
DO - 10.1016/j.chemphys.2010.02.014
M3 - Article
VL - 370
SP - 294
EP - 305
JO - Chemical Physics
JF - Chemical Physics
SN - 0301-0104
IS - 1-3
ER -