Self-Propelled Rods

[navdeeprana]

Description

I would like to simulate self-propelled rods using HOOMD-blue. Here's a reference paper : https://arxiv.org/pdf/1807.00294.pdf I already have my own linkedlist based implementation, but it only runs on a single cpu. I would like to use features available in HOOMD-blue to have MPI/GPU support. I am up to implement it myself, but need help to figure out how to proceed.

Details

The particles are self-propelled 2D rods with center (rx,ry), unit width, a length land orientation theta. The rods move in the direction specified by their orientation. Inter-rod interactions are contact based and operate as follows:

• Find the shortest distance d between two rods.
• If d is less than the sum of half widths of the rods, the rods repel each other with a force proportional to the overlap.

[joaander]

@navdeeprana HOOMD-blue v3.0.0-beta.7 already implements the active force you describe. For volume-excluding inter-particle forces, you could use hoomd.md.constrain.Rigid and a collection of WCA spheres or an ellipsoid with hoomd.md.pair.aniso.GayBerne. You could also approximate the rods with an ellipsoid or polyhedron using the upcoming feature in #992 (https://doi.org/10.1063/5.0019735).

The specific interaction you propose does not conserve energy due to the discontinuity in the torque when the particles rotate, so I would not include such an interaction in HOOMD-blue itself. You are welcome to implement your potential in a separate plugin.

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This issue has been automatically closed because it has not had recent activity.