![](https://raw.githubusercontent.com/zbfjk/atb2lammps/main/luteolin_C15H10O6/luoteolin.webp)
Use Python and Moltemplate to convert files from the ATB repository to LAMMPS format. Several examples are given here, including luteolin (video on the right), methane, or ethanol.
Simply run atb2lammps.sh using bash:
bash atb2lammps.sh KIR7_allatom_optimized_geometry.lt
where KIR7_allatom_optimized_geometry.lt is the geometry file downloaded from the ATB. Then run LAMMPS:
lmp -in input.lammps
The dump file can be visualised using vmd:
vmd dump.lammpstrj
python3 extract_system_lt.py KIR7_allatom_optimized_geometry.lt
moltemplate.sh system.lt
python3 clean_system.py
rm -r output_ttree
rm system.*
lmp -in input.lammps