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.
Constant pressure-constant temperature molecular dynamics for rigid and partially rigid molecular systems / Ferrario, Mauro; J. P., Ryckaert. - In: MOLECULAR PHYSICS. - ISSN 0026-8976. - STAMPA. - 54:(1985), pp. 587-603. [10.1080/00268978500100451]
Constant pressure-constant temperature molecular dynamics for rigid and partially rigid molecular systems
FERRARIO, Mauro;
1985
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.Pubblicazioni consigliate
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