We consider the isobaric-isothermal molecular dynamics method in a system subject to a set of holonomic constraints with a full atomic description of the virial. By applying the non-Hamiltonian statistical mechanical theory recently developed by Tuckerman et al. [Tuckerman, M. E.; Mundy, C. J.; Martyna, G. J. Europhys. Lett. 1999, 45, 149], the Kneller-Mulders equations [Kneller, G. R.; Mulders, T. Phys. Rev. E 1996, 54, 6825] are analyzed, and it is determined that they sample the desired ensemble only under certain circumstances. In general. a bias arising from the conservation of total momentum needs to be corrected. Thus, a new set of equations of motion is presented and the phase space generated by these equations is shown to be correct under all circumstances.

Constrained isothermal-isobaric molecular dynamics with atomic virial / Ciccotti, Giovanni; G. J., Martyna; S., Melchionna; M., Tuckerman. - In: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL. - ISSN 1520-6106. - 105:(2001), pp. 6710-6710. [10.1021/jp010601s]

Constrained isothermal-isobaric molecular dynamics with atomic virial

CICCOTTI, Giovanni;
2001

Abstract

We consider the isobaric-isothermal molecular dynamics method in a system subject to a set of holonomic constraints with a full atomic description of the virial. By applying the non-Hamiltonian statistical mechanical theory recently developed by Tuckerman et al. [Tuckerman, M. E.; Mundy, C. J.; Martyna, G. J. Europhys. Lett. 1999, 45, 149], the Kneller-Mulders equations [Kneller, G. R.; Mulders, T. Phys. Rev. E 1996, 54, 6825] are analyzed, and it is determined that they sample the desired ensemble only under certain circumstances. In general. a bias arising from the conservation of total momentum needs to be corrected. Thus, a new set of equations of motion is presented and the phase space generated by these equations is shown to be correct under all circumstances.
2001
01 Pubblicazione su rivista::01a Articolo in rivista
Constrained isothermal-isobaric molecular dynamics with atomic virial / Ciccotti, Giovanni; G. J., Martyna; S., Melchionna; M., Tuckerman. - In: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL. - ISSN 1520-6106. - 105:(2001), pp. 6710-6710. [10.1021/jp010601s]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/33505
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