#LAMMPS Data File Generator Generate data file for lammps using force field and a POSCAR (VASP) like input file.
##1. What does it do? Quickly generate a LAMMPS data file to define a force field for a periodic system and Van Der Waals interactional parameters data file. This includes:
- Bonds
- Angles
- Proper Torsions (dihedrals)
- Improper Torsions [Future]
The tolerances can be adjusted in the config file, since it is likely that unoptimized structures will have errors in bond lengths.
##2. Required Dependencies
Make sure you have installed pymatgen. This can be done:
easy_install pymatgen
or
pip install pymatgen==2023.3.23
Alternatively, go to their website for installation instructions.
##3. Quick-start Guide Obtain all of the necessary input files;
- Config containing proper atom, bond, angle, dihedral, and filename.
- Molecule/System defined in a POSCAR (VASP). Additional support for just xyz is being implemented.
- Ensure you have pymatgen and python 2.7+
- The example folder includes the files to generate the data file for a CHA Zeolite. To run simply edit the input files and run with them in the same folder;
python LDFG.py