Can heterogeneous nucleation free energy barrier be calculated with lammps patched by plumed?

Hi Dear lammps users and developers,

The physical quantity I’m concerned about is the heterogeneous nucleation free energy barrier in the Lennard-Jones system which must be crossed before the phase transition occurs. The following is the lateral section for the model looking from the x-axis. Blue and red atoms respectively represent the liquid and substrate(solid). The ensemble is NVT. Simply put, looking along the z-axis there is a cubic hole in the substrate. When the temperature of the system is decreased below the freezing point, nucleation will occur first in the corner of the hole. Meanwhile, the nucleation free energy barrier in this progress should be calculated.

The coordination variable to be used is the number of atoms in the max-cluster which could be implemented by the calculation of the BOO(Q6). What I’m thinking about is whether the lammps patched by plumed plugin could do this job. If not, could anyone tell me how to get this job done, and what kind of softwares or plugins suitable for solving my problems.

Has anyone done something like this? I will be very grateful for any suggestion.

Best Regards!



Your best chance is to search the literature to see if anyone had done something similar using LAMMPS.

this is more a question about plumed capabilities than LAMMPS
features. please note, that features in packages like plumed (or
colvars) are rather self-contained and quite independent of the
underlying MD simulation code. please also note, that plumed support
in LAMMPS is an external feature maintained by the plumed team, so i
suggest you better ask in the corresponding discussion forum or
mailing list for plumed.