Add `default_gamma` and `default_gamma_r` to rattle methods - 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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Add `default_gamma` and `default_gamma_r` to rattle methods #1589

Closed joaander closed 1 year ago

joaander commented 1 year ago

Description

Add default_gamma and default_gamma_r arguments to the constructors of:

hoomd.md.methods.rattle.Brownian
hoomd.md.methods.rattle.Langevin
hoomd.md.methods.rattle.OverdampedViscous

Proposed solution

method = hoomd.md.methods.rattle.Brownian(..., default_gamma=1.0, default_gamma_r=(1.0, 1.0, 1.0))

Additional context

Include these arguments for consistency with the non-rattle methods: https://hoomd-blue--1586.org.readthedocs.build/en/1586/module-md-methods.html#hoomd.md.methods.Brownian

joaander commented 1 year ago

Fixed in #1596.