Constant pressure-constant temperature molecular dynamics for rigid and partially rigid molecular systems
1985; Taylor & Francis; Volume: 54; Issue: 3 Linguagem: Inglês
10.1080/00268978500100451
ISSN1362-3028
AutoresMauro Ferrario, Jean-Paul Ryckaert,
Tópico(s)Advanced Chemical Physics Studies
ResumoAbstract 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.
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