Hi Manager,
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.
Best regards,
Jun
VPA_pos-initio.xyz (2.05 KB)
Hi Manager,
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.
dear jun,
please let me give you a word of caution. the kind of system that
you are looking at, is inherently difficult to simulation with
a classical only code. have you any confirmations, that the potential
parameters you are going to use are suitable for the kind of information
you want to extract from the simulations?
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.
lammps comes with a large number of examples and a fairly detailed
documentation with many examples and suggestions. it will be easier,
if you begin by trying to set up each piece individually first and
then move on to the full system.
for the latter you need the hybrid pair style to mix different
functional forms for different pairs of (non-bonded) interactions.
cheers,
axel.