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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fix Brownian integrators when using anisotropic interactions and zeroing out elements of the moment of inertia tensor #1825

Closed SchoeniPhlippsn closed 3 weeks ago

SchoeniPhlippsn commented 1 month ago

Description

The Brownian integrators did not zero out the torques of an anisotropic pair potential when the moment of inertia has a 0 element. This PR fixes that bug in both the regular and rattle Brownian integrator.

Motivation and context

Important for simulations of particles with fixed orientations

How has this been tested?

I tested it on some of my simulations.

Change log

Fix Brownian integrators when using anisotropic interactions and zeroing out elements of the moment of inertia tensor

Checklist:

joaander commented 1 month ago

pre-commit.ci autofix