diffusion Cu/Cu(001) - reaxff + colvar

dear lammps-user,

thanks Giacomo! I added the parameters for variable, and now it doesnt show any error message. On the other hand, how can i get the free energy vs CVs?

By the way my version from colvars is 2017-03-0, LAMMPS interface, version 2017-01-09.

Hi Alexandra, the .pmf file should be written automatically (this is the benefit of having used an interpolating grid for the Gaussians in the first place) during the simulation every restartFrequency steps. Its default value depends on the LAMMPS input, but you can always set it explicitly in the Colvars input in the next run.

Giacomo