This package provides a fix latte command which is a wrapper on the LATTE DFTB code, so that molecular dynamics can be run with LAMMPS using density-functional tight-binding quantum forces calculated by LATTE. More information on LATTE can be found at this web site: https://github.com/lanl/LATTE. Its authors are Marc Cawkwell and Anders Niklasson and Christian Negre from Los Alamos National Laboratory (LANL). A brief technical description of LATTE is given on the fix_latte doc page.

Using this package requires the LATTE code to first be downloaded and built as a library on your system. This can be done in lib/latte or elsewhere on your system. Details of the download and build process for LATTE are given in the lib/latte/README file and it can also be done via the make lib-latte command from the LAMMPS src directory.

Once you have successfully built LAMMPS with this package and the LATTE library you can test it using an input file from the examples latte dir, e.g.

lmp_serial < lammps/examples/latte/in.latte.water

This pair style was written in collaboration with the LATTE developers.