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Improve shock NEMD ensembles #656

Merged
merged 9 commits into from
Jun 27, 2024
Merged

Improve shock NEMD ensembles #656

merged 9 commits into from
Jun 27, 2024

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psn417
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@psn417 psn417 commented Jun 26, 2024

I've done the following things:

  • Adding a harmonic wall to generate shock wave (wall_harmonic).
  • Renaming piston to wall_piston, mirror to wall_mirror for clarity.
  • Add a vacuum layer to avoid PBC problem.
  • Combining their document pages to a single page.
  • Renaming dump_piston to dump_shock_nemd.
  • Removing direction keyword (must compress in the x-direction).

@brucefan1983 brucefan1983 merged commit aebb734 into brucefan1983:master Jun 27, 2024
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@psn417 @brucefan1983