Constant pressure-constant temperature molecular dynamics for rigid and partially rigid molecular systems

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. © 1985 Taylor and Francis Group, LLC.