Thermalize floppy body particle momenta - Githubissues

glotzerlab / hoomd-blue

Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

http://glotzerlab.engin.umich.edu/hoomd-blue

BSD 3-Clause "New" or "Revised" License

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Thermalize floppy body particle momenta #1891

Closed mphoward closed 1 week ago

mphoward commented 2 weeks ago

Description

Particles in floppy bodies did not get their momenta thermalized, although they are independent degrees of freedom. This PR fixes that.

Motivation and context

This is a fix to an undocumented feature, see discussion in #1885.

How has this been tested?

I updated the unit tests for thermalize_particle_momenta involving body particles to include floppy bodies.

Change log

* Thermalize momenta of particles with floppy body tags.

Checklist:

[X] I have reviewed the Contributor Guidelines.
[X] I agree with the terms of the HOOMD-blue Contributor Agreement.
[X] My name is on the list of contributors (sphinx-doc/credits.rst) in the pull request source branch.