How to define customized pair potential function

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1

Hello,

I am using the LAMMPS version LAMMPS-64bit-19Sep2019. Could you please let me know if I can define my own customized pair potential function in place of an inbuilt pair_style. Take for example, in LJ potential, I would like to raise the repulsive part of the potential function to the order of 7 instead of 12. I tried defining the potential in tabular data form, but I do not want interpolation of data in the input itself. I want to define my own potential in a functional form for more flexibility.

I look forward to hearing from you soon. Thank you very much for your time and help.

With best wishes,
Arunjyoti Sinha Roy.

2

in general, if you want to change the implementation, you have to change the source code and then recompile to get a new executable. for windows that is non-trivial. you would be better off using the Windows subsystem for Linux and then compile and run LAMMPS inside the bash shell.

For your specific case of a Lennard-Jones potential with different exponents, you can also use pair style nm, which is a generalized Lennard-Jones.

axel.