LAMMPS Features and Capabilities
Structure of typical input scripts 1 Unitsandatom style 2 Create simulationboxandatoms region, create box, create atoms, region commands lattice command vs box units read data command data le is a text le
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Modeling Thermal Transport and Viscosity with Molecular ...
www.lammps.org4 methods for computing thermal conductivity Non-equilibriummethods: basic idea: induce a temperature gradient or heat ux and monitor the other quantity direct thermostatting method of Ikeshoji and Hafskjold reverse perturbation method of Muller-Plathe aggregate variant of Muller-Plathe method Equilibriummethod: Green-Kubo formalism
How does classical MD work? - LAMMPS
www.lammps.orgGlobal stability trumps local accuracy of high-order schemes ... glass relaxation (seconds to decades) rheological experiments (Hz to KHz) ... Muller-Plathe via x viscosity Green-Kubo via x ave/correlate. Examples of rheological simulations Polymer aggregation under shear.
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