forked from lijiext/lammps
17 lines
548 B
Plaintext
17 lines
548 B
Plaintext
Example simulations of polarizable systems using Drude oscillators
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==================================================================
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Each example comes in two versions for demonstrating the use of
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Nosé-Hoover or Langevin thermostats.
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* `butane` -- simulation in NVT ensemble with Thole damping
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* `toluene` -- simulation in NVT ensemble with Thole damping and
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use of the `extra/special/per/atom` keyword
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* `ethanol` -- simulation in NpT ensemble with Thole damping
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* `swm4-ndp` -- 4-site rigid water model in NpT ensemble (no Thole
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damping)
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