Hello,
I am currently studying about metal-oxide and metal surface interaction. COMB potential has well developed by UF researchers. Lammps has its ff format and files in its default potential folder. Recently, Al2O3 and other comb FFs were developed but they have not been reflected on the lammps potential file yet.
So, I planned to generate comb3 ff file based on the published papers for myself. However, It is very hard to find any guidance how to apply the published comb ff parameter to lammps comb ff format. There are a lot of numbers in the lammps comb3 library file for each atom combinations but I have no idea about the meaning of each numbers.
If you have any helpful information or references, please let me know.
Thanks,
Joonho
Hello,
I am currently studying about metal-oxide and metal surface interaction. COMB potential has well developed by UF researchers. Lammps has its ff format and files in its default potential folder. Recently, Al2O3 and other comb FFs were developed but they have not been reflected on the lammps potential file yet.
So, I planned to generate comb3 ff file based on the published papers for myself. However, It is very hard to find any guidance how to apply the published comb ff parameter to lammps comb ff format. There are a lot of numbers in the lammps comb3 library file for each atom combinations but I have no idea about the meaning of each numbers.
If you have any helpful information or references, please let me know.
Why don’t you contact the authors of those papers? They may already have the updated file ready.
Axel
It is not trivial to generate the force field file from published papers, which is due to complicated cross terms and spline coefficients. I suggest you contact Prof. Susan Sinnott at Penn St and her scientist Dr . Tao Liang. They have a code that generates the force field file automatically.
Ray
Thanks a lot, Axel and Ray. Right now I am contacting prof. Sinnott.
Best,
Joonho