Use Python and Moltemplate to convert files from the ATB repository to LAMMPS format.
For each molecule, a LAMMPS data file, a LAMMPS molecule file, and a LAMMPS parameter file are provided. A minimal LAMMPS input file is also provided.
If you are not familiar with LAMMPS, you can find tutorials here.
- nitrogen
- methane
- carbondioxide
- decane
- peg
- luteolin
- ethane
- acetronitrice
- water
- ethanol
- toluene
- propane
Within molecules/, create a folder with the format name_formula/, where name is the molecule name, and formula its chemical formula (something like C15H10O6).
Save the two .lt files from the atb within molecules/.
From the atb2lammps/ folder, run execute_atp2lammps.py using Python.