ATB-to-LAMMPS file converter

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.

Full molecule list

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

How to add a new molecule

Save the files from the ATB

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/.

Run atb2lammps

From the atb2lammps/ folder, run execute_atp2lammps.py using Python.