Abstract
By introducing an anisotropic factor in the cell dynamics of constant pressure molecular dynamics simulations, we dramatically reduce the artifacts related to cell shapes and overcome the difficulties of simulating anisotropic molecules under hydrostatic pressure. The method is especially effective for anisotropic liquids, such as smectic liquid crystals and membranes, however it can also be used for crystals and isotropic liquid as well. Crystal-smectic-nematicisotropic phase transitions in systems of soft spherocylinders are observed.
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Schedule a callMore From: Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
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