I am using a Buckingham potential (BP) for my simulation involving high temperature melting. When I simulate at low temperatures, there is no issue with the simulation. But when I start moving to higher temperatures to create a melt, I get lost atoms probably because the forces are too high due to the unusual behavior of BP at low separation between atoms. I have seen people using spline correction with other codes like DL_POLY. Is there a similar fix to this problem?
Thank you in advance.
You have two main options that do not require changing the LAMMPS source code:
- create customized tabulated potentials. You can use the “pair_write” command to write out the current potentials as reference and then augment the part that you want to make more repulsive.
- use pair style hybrid/overlay with a repulsive-only potential (e.g. lj/cut or morse with the cutoff set to the minimum and shifted so its energy is 0 at the cutoff). This way you can add a repulsive contribution to the buck pair style
Thank you so much akohlmey.
The first solution you suggested will involve writing down the potentials (energy/forces as a function of distance) in a file, modifying the low-r values to make them repulsive, and then using the modified file as inputs to the simulation. Is that right?