Hello colleagues, I am trying to minimize a system of bilayer cornering TMDs (MoTe2) using the lammps force field energy, the interactions within the layers can be described by the known sw potential but the interactions between the layers are not known to be described by any force field.
So posting to ask the experts~ I appreciate it!
If there is no parameterization, then you have to learn how to create one. The INTERLAYER package in LAMMPS has multiple potential functions that can be used for this case. It would be up to you to read the corresponding publications and follow the presented strategies to parameterize one of those potentials for your purpose.
But before you go this far and spend a lot of time (parameterization is not easy and requires experience), I would suggest you intensify your search of the published literature to find some publications studying the same or a similar material and look up what the authors did and how they did it. Those studies may not need to be done with LAMMPS, but in most cases it should be possible to translate the settings and parameters into a format usable by LAMMPS.
You are not very likely to find experts on simulations of MoTe2 here.
Well, thank you very much for your advice. I have researched some literature on TMDs, and as you said, most of the research is not related to LAMMPS. So I’m trying to use the lj force field to simulate the interlayer interaction.
In addition, I learned in the manual about pair_style ilp/tmd that the ILP potential can be used to describe double-layer MoS2. The example gives a sw description of the interaction within the layer, and the interlayer is described with a potential called “TMD.ILP”. I don’t know if this potential function is MoS2.ILP as proposed by WenGen Ouyang in 2021, or if there is a potential similar to tmd.sw.mod that contains all MX2 interactions.
The example commands in the manual are just to demonstrate the syntax of the commands. The names of the potential files are arbitrary. You need to use potential files that you either create yourself from parameters provided in a publication, that you downloaded from one of the databases for potential files, or that are shipped with LAMMPS in the potentials folder. In either case, you have to carefully check that the publication describing the parameters is describing parameters suitable for your needs. In case you are downloading a potential file, you have to check the corresponding description and citations in the database. In case of using potentials shipped with LAMMPS you have to look into the metadata included in the potential file as comments that it matches the publication that you want to represent.
Thank you for your positive reply！Wish all the best.