[lammps-users] Soft repulsive Gay-Berne potential in LAMMPS

Dear lammps developer,

The lammps version I am using is March 2020.

I am trying to add a potential to lammps. The potential is the Gay-Berne potential but without the part rho^(6) as defined in lammps documentation. In other words, I want to remove the attraction part and keep the repulsive part of the potential which is the term rho^(12). Of course, the other parameters are left as they are defined in LAMMPS.

I have checked the pair style table. I could understand that it can be used for pair interaction that is only a function of the separating distance between two particles. According to my current knowledge, the pair style table cannot be used for the interaction that depends on the distance and quaternions.

Therefore, I am going to download the source code of gay-berne potnetial and try to create my own code for the soft reoulsive gay-berne potential. I hope to succeed in that.

Could you please tell me if there might be any other way where I can use/create a soft repulsive gay-berene potential in lammps apart from modifying the source code ?

Best regards

no, I think you would have to modify the source code. E.g. create a new pair style derived from gayberne. Replace the compute method
with a copied version that turns off the terms you want.