A method to apply bond‐angle constraints in molecular dynamics simulations
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DOI: 10.1002/jcc.26466
Abstract: An algorithm to apply bond‐angle constraints in molecular dynamics simulations of macromolecules or molecular liquids is presented. It uses Cartesian coordinates and determines the Lagrange multipliers required for maintaining the constraints iteratively. It constitutes an… read more here.
Keywords: angle; bond; bond angle; angle constraints ... See more keywords
Ab initio study on the fast reversible phase transitions of Ge2Sb2Te5
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Applied Physics"
DOI: 10.1063/5.0050131
Abstract: Ge2Sb2Te5 (GST) alloy has the ability to quickly transform between the amorphous phase and the crystalline phase; therefore, it can be used in non-volatile phase change storage. First-principles molecular dynamics was used to simulate the… read more here.
Keywords: phase; crystallization; initio study; bond angle ... See more keywords