[lammps-users] How I can do this?

I am Deepak Somani, an undergraduate at the Indian Institute of Technology, Kharagpur, India. I have calculated a surface potential in tabular form as a function of coordinates of molecules. Apart from interatomic potential, I want to apply this potential field to the molecules. How I can do this? I looked over to “fix addforce” but I guess it can be used only when there is an empirical form of the force. Also, pair-style tabular is helpful only when we are considering the distance between the two molecules. So, how should I do it? Shall I have to write a separate “fix” code for this, or any other library exists for the purpose? Later, I have to also interpolate the potential function to find it at the coordinates that are not present in the table. Please help me with this.

Thank you,
Deepak Somani

without knowing more about the details of what you have computed and how exactly the tabulated interaction is supposed to function, it is difficult to make any specific recommendations.

the most general approach would be to write a new fix (in C++).