\(\renewcommand{\AA}{\text{Å}}\)

fix align/self command

Syntax

fix ID group-ID align/self mode magnitude keyword values

  • ID, group-ID are documented in fix command

  • align/self = style name of this fix command

  • mode = dipole or quat

  • magnitude = magnitude of self-alignment torque

  • zero or one keyword/value pairs may be appended

  • keyword = qvector

    qvector value = direction of self-propulsion force in ellipsoid frame
 sx, sy, sz = components of qvector

Examples

fix active all align/self dipole 40.0
fix active all align/self quat 15.7 qvector 1.0 0.0 0.0

Description

Added in version 10Dec2025.

Add a torque to each atom in the group due to a self-alignment toward an intrinsic orientation. The torque is given by :

\[\mathbf{\tau}_i = \zeta(\mathbf{e}_i \times \mathbf{v}_i)\]

where i is the particle the torque is being applied to, \(\zeta\) is the magnitude of the torque, \(\mathbf{e}_i\) is the orientation of the particle, and \(\mathbf{v}_i\) is its velocity. The self-alignment term, introduced in (Shimoyama1996) with the study of collective motion in systems of self-propelled particles, is an effective torque arising from differential drag in asymmetric rigid bodies (see (Baconnier2025)).

For mode dipole, \(e_i\) is just equal to the dipole vectors of the atoms in the group. Therefore, if the dipoles are not unit vectors, the \(e_i\) will not be unit vectors.

Note

If another command changes the magnitude of the dipole, the applied torque will change accordingly and no warning will be provided by LAMMPS. This is almost never what you want, so ensure you are not changing dipole magnitudes with another LAMMPS fix or pair style. Furthermore, self-propulsion forces (almost) always set \(e_i\) to be a unit vector for all times, so it’s best to set all the dipole magnitudes to 1.0 unless you have a good reason not to (see the set command on how to do this).

For mode quat, \(e_i\) points in the direction of a unit vector, oriented in the coordinate frame of the ellipsoidal particles, which defaults to point along the x-direction. This default behavior can be changed by via the qvector keyword.

The optional qvector keyword specifies the direction of self-propulsion via a unit vector (sx,sy,sz). The arguments sx, sy, and sz, are defined within the coordinate frame of the atom’s ellipsoid. For instance, for an ellipsoid with long axis along its x-direction, if one wanted the self-propulsion force to also be along this axis, set sx equal to 1 and sy, sz both equal to zero. This keyword may only be specified for mode quat.

Note

In using keyword qvector, the three arguments sx, sy, and sz will be automatically normalized to components of a unit vector internally to avoid users having to explicitly do so themselves. Therefore, in mode quat, the vectors \(e_i\) will always be of unit length.

Restart, fix_modify, output, run start/stop, minimize info

No information about this fix is written to binary restart files. No global or per-atom quantities are stored by this fix for access by various output commands.

No parameter of this fix can be used with the start/stop keywords of the run command. This fix is not invoked during energy minimization.

Restrictions

This fix is part of the BROWNIAN package. It is only enabled if LAMMPS was built with that package. See the Build package doc page for more info.

The keyword dipole requires that atoms store torque as defined by the atom_style sphere command, as well as a dipole moment as defined by the atom_style dipole command which is part of the DIPOLE package. The keyword quat requires that atoms store torque and quaternions as defined by the atom_style ellipsoid command.

Default

none

(Baconnier2025) P. Baconnier, O. Dauchot, V. Demery, G. Duering, S. Henkes, C. Huepe, and A. Shee, Self-aligning polar active matter, Rev. Mod. Phys. 97, 015007 (2025).

(Shimoyama1996) N. Shimoyama, K. Sugawara, T. Mizuguchi, Y. Hayakawa, and M. Sano, Collective Motion in a System of Motile Elements, Phys. Rev. Lett. 76, 3870 (1996).