[lammps-users] enquire on defining lattice


I’m simulating a small but complicated organic system, it contains 2 basis, with many atoms and many atoms types per basis, in a unit cell, and I’m quite familiar with read_data command. However, I found out using read_data command, there were no lattice parameters generated. Since my intention is to determine force field’s parameters so as to reproduce the experimental lattice parameters of the organic system at various temperature, hence I must use lattice command to define a unit cell. Am I right?
If yes, can someone shows me some references on how to define many atoms’ (with many atom types) positions for a basis using lattice command?

Thank you.


The purpose of the lattice command in LAMMPS is most
typically in conjunction with the create_atoms command
to create a regular lattice of atoms for input, in place of
the read_data command. If the system you want
to model starts as a perfect lattice tiling the simulatoin
box (or some region of it), then it makes sense to use it.

It looks like you understant unit cells and basis atoms.
The lattice command has options to define them, so
I don't know what else there is to tell you.