Dear Lammps users and developers:
I wish to study the dynamics of a group of rigid rods in liquids. Each rod consists of five atoms A-B-C-D-E. Atom “C” has a point-dipole, which always points from atom “C” toward “D”. The dipole-dipole interactions between rods drives interesting dynamics. I have some ideas but also questions on how to model the problem, and wonder if you may give some advice.
My plan is to
– model the rod as a chain of five atoms
– assign a point dipole to atom “C”
– use lj/cut/dipole/cut for interactions
– use fix/rigid to update the rod
My questions are
– does the above scheme allow the torque on atom “C” (due to dipole-dipole forces) be used in computing the rotation of the rod?
– how can the dipole of atom C be updated when the rod rotates? It is clear that dipole moment can be updated (e.g., fix nve/sphere update dipole), but the manual does not say much about how the dipole moment is actually updated.
Thank you very much.