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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 a quick starter guide for adding isotropic interactions in HPMC #1505

Closed Charlottez112 closed 1 year ago

Charlottez112 commented 1 year ago

Tutorial description

This is inspired by the tutorial on how to model patchy particles with HPMC glotzerlab/hoomd-examples#84. The goal of this guide: demonstrate how to add isotropic interactions in HPMC. Like in glotzerlab/hoomd-examples#84, it would be helpful to mention the commonly used potentials, why one might want to use this, etc.

joaander commented 1 year ago

@tcmoore3 Could you add a short howto guide in hoomd for a square well potential? These consist of one fully functioning example code along with a brief description (see https://hoomd-blue.readthedocs.io/en/v3.9.0/howto/molecular.html for the only current example).

The commonly used isotropic potential id square well, and the reason one would want to use HPMC is when they have a discontinuous potential.

joaander commented 1 year ago

Fixed in #1508.