How does classical MD work? - LAMMPS
Global 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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LAMMPS Features and Capabilities
www.lammps.org1000 1 -0.32494012 0 0.36166587 1.2240503 1282.5239 2000 1 -0.37815616 0 0.30844982 1.0642877 1312.5691..... 25000 1 -0.36649381 0 0.32011217 0.98366691 1451.5444 25000 1 -0.38890426 0 0.29770172 0.95284427 1455.9361 Loop time of 1.76555 on 4 procs for 25000 steps with 769 atoms
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
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