Constant pressure-constant temperature molecular dynamics for rigid and partially rigid molecular systems
- 20 February 1985
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 54 (3) , 587-603
- https://doi.org/10.1080/00268978500100451
Abstract
The method of molecular dynamics at fixed pressure and/or temperature is adapted to rigid or partly rigid molecular systems with geometrical constraints using the cartesian coordinate approach. Both isotropic and anisotropic volume fluctuations, allowing for shape variation, are considered. The simulation of a benzene crystal at zero pressure and various temperatures is given as an illustration.Keywords
This publication has 15 references indexed in Scilit:
- A molecular dynamics method for simulations in the canonical ensembleMolecular Physics, 1984
- A six-site intermolecular potential scheme for the azabenzene molecules, derived by crystal structure analysisMolecular Physics, 1984
- Constant pressure molecular dynamics for molecular systemsMolecular Physics, 1983
- The structure of liquid benzeneMolecular Physics, 1983
- Intermolecular potentials for the water-benzene and the benzene-benzene systems calculated in an ab initio SCFCI approximationJournal of the American Chemical Society, 1983
- Molecular dynamics of rigid systems in cartesian coordinates A general formulationMolecular Physics, 1982
- Crystal Structure and Pair Potentials: A Molecular-Dynamics StudyPhysical Review Letters, 1980
- Crystal Structure of Benzene II at 25 KilobarsScience, 1969
- A crystallographic study of solid benzene by neutron diffractionProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1964
- The crystal structure of benzene at — 3°CProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1958