[lammps-users] metadynamics with lammps

Hey there LAMMPS users,

I’m interested in doing metadynamics and I was wondering, has anyone done this or investigated this using LAMMPS? Right now the only canned package I know of that does this is cp2k but it isn’t nearly as modular and user-friendly, so I’d prefer to use lammps.

Since it’s MD, we’re interested in doing continuous metadynamics. So we could just add some imaginary atoms every few times steps that have a gaussian form, but our reading of the technique is that the “metadynamics force” is applied after the forces for the real atoms is calculated and the value of the collective variables is looked at. This means we’d have to put the gaussians into the MD forces loop. And of course, we have to come up with some reasonable way to deal with the collective variables. Anyhow, just curious to see if anyone’s looked at this yet. Thanks a lot!


I don't know enough about metadynamics to tell you if this
would be easy to implement in LAMMPS. If you send me
an email with a brief description of a timestep, I can probably
give you more ideas.