simongravelle / atb2lammps

Convert files from the ATB repository to LAMMPS format

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

Any molecule from the ATB repository could in principle be added here.

• nitrogen
• methane
• carbondioxide
• decane
• luteolin
• ethane
• acetronitrice
• water
• ethanol
• toluene
• propane

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.

Save the two .lt files from the atb within molecules/.

Run atb2lammps

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