Abstract
Over the years, molecular dynamics calculations have used periodic boundary conditions in which the repeating parallelepiped containing the molecules remained fixed in size and shape. New methods have been developed which allow the shape and size of the parallelepiped to vary with time in such a way that the applied thermodynamics tension and enthalpy or temperature remain constant. A discussion of the theory along with a study of a stress induced structural phase transformations in a low temperature crystal is presented.
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