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Add k_BT to HPMC integrator #1869

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surajkannur
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@surajkannur surajkannur commented Aug 15, 2024

Description

Previously, $k_BT$ was assumed to be 1. In this PR, $k_BT$ is implemented as a variant in the HPMC integrator.

Motivation and context

Assuming $k_BT = 1$ meant that the well depth of the potential had to be rescaled to simulate different temperatures in the case of patchy particles. It also made interpreting the $\beta P$ output of the SDF compute difficult. With this change
the temperature can be user defined.

How has this been tested?

  • pytest set and get kT
  • notebook to test $\mu VT$, cluster moves, shape moves
  • hoomd-validation tests

hoomd-validation: Simple-polygon

TODO other tests

TODO documentation

Change log

Add k_BT to HPMC integrator

Checklist:

  • IntegratorHPMCMono.h
  • $\mu VT$
  • Cluster moves
  • SDF pressure compute
  • shape moves
  • boxMC
  • I have reviewed the Contributor Guidelines.
  • I agree with the terms of the HOOMD-blue Contributor Agreement.
  • My name is on the list of contributors (sphinx-doc/credits.rst) in the pull request source branch.

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This pull request has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

@github-actions github-actions bot added the stale There has been no activity on this for some time. label Sep 11, 2024
@joaander joaander removed the stale There has been no activity on this for some time. label Sep 11, 2024
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2 participants