Draw MOF

I want to perform structure optimization and property calculation of MOF. I have drawn MOF in Avagadro. I would like to transfer .cif file in LAMMPS. Please let me know any other way to draw MOFs in LAMMPS.

Without knowing what exactly “MOF” means, I personally can’t help much. But there should be some third-party software that can convert a cif file to a LAMMPS data file. It seems that Axel usually suggests Atomsk, and it looks like it supports cif files.

MOF are metal organic frameworks. They have positively charged metal ions linked with organic groups.

Hi Omkar,

You can convert .cif files to LAMMPS data input using atomsk as the following:

  1. Download atomsk from here.
  2. Go to the folder where you have the atomsk binary, put the .cif file there, and then type the following command (in linux terminal):
./atomsk atomsk file_name.cif lammps
  1. If you want to convert to change the file to be suited for “atom_style charge”. Refer to the atomsk tool “lmp_atom2charge.sh” at this page.

Also find the following video useful: