I’ve been looking around and haven’t been able to find an Axilrod Teller pair potential for LAMMPS. If anyone knows of one that’d be great otherwise I’ll continue on developing my own. Before I head too far down the rabbit hole, I’ve started with the SW potential as a base - is there a better starting point?
No one (that I know of) has added that potential to LAMMPS.
If it has a 3-body form, SW is a good starting point. Please
consider contributing your new code back to LAMMPS when you
have it working.
I need to do further testing to make sure it actually works but I think the Axilrod Teller potential is almost ready. Do you have any suggestions for testing the potential? Can I submit my documentation in PDF form?
Standard tests are energy conservation and checking if the force computation matches a finite difference approximation based on the potential. Other than that you could compare results with literature but that’s significantly more work.
As for docs, plain text with limited markdown is preferred (see the doc directory). I can help convert your pdf for you if you don’t have time and it’s not too much text.