[lammps-users] Coeff

Dear Lammps Users,

I would ask to you if you know a standard way to create pair,bond, angle, dihedral and improper coeffs for a simulation.

At this moment, I used the settings file downloaded from ATB server, in which only coeffs for GROMOS 54a7 ff are available.

Thank you very much in advance.

Best regards


The way how to generate parameters depends on the force field. There are different force fields for different categories of materials, different functional forms, with different strategies to derive and optimize the parameters and different philosophies and different degrees of accuracy.
Most of that is documented in the respective publications describing those force fields.