Hello,
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