Energy minimization for GayBerne potential

Dear Lammps-Users,

I started using Lammps recently to simulate a system interacting through the GayBerne potential. I just came to know that Lammps does not support energy minimization for GayBerne kind of potential. I am wondering if there is a way to get to the energy minimum by adding viscous forces to the molecular dynamics. Or is it just not possible to get to an energy minimum for a GayBerne potential? Thanks.

Dear Lammps-Users,

I started using Lammps recently to simulate a system interacting through the
GayBerne potential. I just came to know that Lammps does not support energy
minimization for GayBerne kind of potential.

I am wondering if there is a
way to get to the energy minimum by adding viscous forces to the molecular
dynamics. Or is it just not possible to get to an energy minimum for a
GayBerne potential? Thanks.

Why asking a question that you could just answer by running a simple test?
Add the viscous term and see what happens.
Carlos

The reason it doesn't support it, is the minimizer doesn't know
how to deal with torques induced by the GB potential. Someone
would have to add such a capability. You can run dynamics with
damping, but the same issue applies. You'd ideally need to damp
the rotational motion as well. Fix langevin has an angmom option
to thermostat the rotational motion, so if you used it with a target T
that went to 0, that would probably work ok.

Steve

Thanks, Steve. The angmom option info is very helpful.

Nikhil

I did run the simple test. But my test is just one test and not exhaustive enough. Btw, I was looking if there was anything subtle in Lammps regarding potentials which induce torque that I was not aware of. The angmom option that Steve mentioned does the trick. Thanks.

Nikhil