lammps/examples/USER/drude5c19a0d788a7runner
lammps/examples/USER/drude
5c19a0d788a7runner
README
README
Example simulations of polarizable systems using Drude oscillators
Each example comes in two versions for demonstrating the use of Nosé-Hoover or Langevin thermostats.
- butane -- simulation in NVT ensemble with Thole damping
- ethanol -- simulation in NpT ensemble with Thole damping
- swm4-ndp -- 4-site rigid water model in NpT ensemble (no Thole
damping)
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