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#LAMMPS Data File Generator Generate data file for lammps using force field and a POSCAR (VASP) like input file.

Note: Currently adding functionality for angles and proper torsions (dihedrals)

##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)

##2. Required Dependencies Make sure you have installed pymatgen. This can be done: easy_install pymatgen or pip install pymatgen Alternatively, go to their website for installation instructions.

##3. Quick-start Guide Obtain all of the necessary input files;

  1. Config containing proper atom, bond, angle, dihedral, and filename.
  2. Molecule/System defined in a POSCAR (VASP). Additional support for just xyz is being implemented.
  3. Ensure you have pymatgen and python 2.7+

To run simply have the input files in the same folder; python LDFG.py