Right now I want to run Lammps for the study of a lubricant molecular (Vinyl-phosphonic acid, VPA) adsorption on Al(111) slab, see my attached file.
The atomic interactions in VPA are indicated by force-field, the atomic interactions in Al(111) slab are indicated by EAM, and the VPA – Al(111) surface interaction is represent by van der Waals’ potential.
Here I don’t know how to write out the correct reading_in script for Lammps, so that Lammps can run this job.
Could you give me a hand to teach me that, or give me a similar script sample, so that I can learn it.
VPA_pos-initio.xyz (2.05 KB)