Adding Lenard Jones Parameters to CHARMM force field

Dear LAMMPS user,

I have a question and I would be thankful if you could help me with your suggestions or advise.
I’m working on simulation of peptide adsorption on ore Chalcopyrite crystal surface in water box with LAMMPS.
The lennard-Jones parameters for ore crystal atoms are not defined in CHARMM force field( It is easier to work with this force field because of Peptide in system).
I found them and want to add in the force field. Is it possible to add them with pair-style command in input file? Could you please provide me more information.


Hi Azar,

If you are making the initial structure in Materials Studio, you can simply assign different atom types to different particles through the “properties” window, and then accordingly, modify the script of the target force field in LAMMPS library (frc_files). Using the tool msi2lmp you can generate the data file by calling the modified force field.
You just need to be mindful of the consistency of the potential forms used in the two force fields.
Hope it helps.

Or after you read in the data file and CHARMM params that are provided,
you can certainly add or reset individual pair style/coeff params as needed.