the problem with that would be computational efficiency. gay-berne
potentials are extremely computationally demanding - which, btw,
makes them such an ideal target for GPU acceleration - so a better
approach might be to just overlay multiple LJ particles (like an expansion).
check out the work of the group of sharon glotzer, they have devised
some nifty schemes to optimize those overlays to use the minimum
amount of interactions to construct models for shaped particles.
I've seen the very nice work of Sharon Glotzer,
and maybe rigid spheres combinations
can indeed do most things
& might be worth me trying out
I guess I was looking at this particularly in
relation to linked GB disks, which
might require a lot of spheres to get a decent aspect ratio,
I've not yet tested what the break even point is,
in relation to Gay-Berne's and spheres (for like-like
i.e. similar packing fraction) I'm guessing it might be
around 6 spheres to a GB (but don't really know)
certainly the GPU acceleration looks an exciting option
for GB particles, & is one of the reasons for currently
we've also been playing with other, possibly cheaper,
longer time-step potentials for anisotropic systems
A new anisotropic soft-core model for the simulation
of liquid crystal mesophases. Lintuvuori, J. S.,
Wilson M. R., J. Chem. Phys., 2008, 128, 044906.
A soft-core Gay-Berne model for the simulation of
liquid crystals by Hamiltonian replica exchange.
Berardi, R., Zannoni, C., Lintuvuori, J. S., Wilson, M. R.
J. Chem. Phys. 131, 174107 (2009); DOI:10.1063/1.3254019
so if tests on linked GBs is successful with lammps,
I guess I could have a go at trying some of these
thanks once again for your help