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Support differing masses in .HDF5 input #85

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mortele opened this issue Apr 19, 2021 · 1 comment
Open

Support differing masses in .HDF5 input #85

mortele opened this issue Apr 19, 2021 · 1 comment
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enhancement New feature or request

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@mortele
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mortele commented Apr 19, 2021

Allow masses of different species (or even individual particles) to differ by supporting a masses array of floats in the input .HDF5 file.

@mortele mortele added the enhancement New feature or request label Apr 19, 2021
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mortele commented Apr 21, 2021

Non-exhaustive checklist of changes needed:

  • Change the scaling of the center of mass momenta remover in main.cancel_com_momentum(...), can no longer apply the average across all particles, need to scale with the masses.
  • Change the scaling in the same way for the center of mass momenta removal internal in the thermostat. If the cleaning is done per group, this is only necessary if masses can vary within the same species.

hmcezar added a commit to hmcezar/HyMD that referenced this issue Sep 6, 2024
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