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.

• octadecene
• ethanol
• luteolin
• propane
• ctab
• hexaethyleneglycol
• decane
• glycerol
• toluene
• acetronitrice
• octadecane
• pentaethyleneglycol
• water
• bicarbonate
• peg
• methane
• carbondioxide
• nitrogen
• ethane

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.