[Feature Request] Symmetric Molecular Dynamics option

[igor-s-tan]

Summary

Sam Cox and Andrew D. White in their recent work [1] developed a molecular dynamics that keeps the system symmetric throughout whole simulation (for all space groups).

Detailed Description

The authors developed a simple md package [2]. As written in the description:
"""
This is a simple MD engine written in C that can be constrained to obey given symmetry groups at every frame. It can be compiled for any dimensions. It supports the following features:
1. NVE, NVT (BAOAB, CSVR thermostats), NPT
2. LJ, harmonic, cosine potentials
3. Neighbor lists (use nlj instead of lj for potential)
4. Symmetry constraints and all Bravais Lattices
"""
It would be useful to utilize constrained space group option not only with these provided functions but with different LAMMPS features (for instance, OPLS force field or PLUMED).
It could be implemented as a new Fix, which can be requested by a keyword "fix symmetry [point group]"

Further Information, Files, and Links

[1] https://pubs.acs.org/doi/10.1021/acs.jctc.2c00401
[2] https://github.com/whitead/symd

[akohlmey]

@igor-s-tan thanks for your suggestion. I am adding the "volunteer needed" label to indicate that this project is up for grabs, if somebody feels like it. I agree, a new fix would be the most straightforward approach. There is some conceptual similarity to the MANIFOLD package which confines particle motion to a manifold surface, which is also implemented as a fix and then various classes for the different surface shapes.

[garey-ruslanov]

@akohlmey Hello, I am @igor-s-tan 's colleague and I'm going to implement this Fix. May I ask questions to you in the future here?

[akohlmey]

@akohlmey Hello, I am @igor-s-tan 's colleague and I'm going to implement this Fix. May I ask questions to you in the future here?

You can try if the questions are sufficiently generic. For more specific discussions you can ask to get access to our developer Slack.