https://github.com/simongravelle/atb2lammps

Convert files from the ATB repository to LAMMPS format
https://github.com/simongravelle/atb2lammps

atb converter input lammps lammps-data lammps-input lammps-script molecule molecule-file python simulation

Last synced: 2 months ago
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Convert files from the ATB repository to LAMMPS format

• Host: GitHub
• URL: https://github.com/simongravelle/atb2lammps
• Owner: simongravelle
• License: gpl-3.0
• Created: 2022-01-11T21:46:36.000Z (almost 3 years ago)
• Default Branch: main
• Last Pushed: 2024-10-21T15:48:23.000Z (3 months ago)
• Last Synced: 2024-10-21T22:40:53.936Z (3 months ago)
• Topics: atb, converter, input, lammps, lammps-data, lammps-input, lammps-script, molecule, molecule-file, python, simulation
• Language: Python
• Homepage:
• Size: 21.2 MB
• Stars: 16
• Watchers: 2
• Forks: 4
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# ATB-to-LAMMPS file converter



  



Use Python and [Moltemplate](https://www.moltemplate.org/) to convert 

files from the [ATB repository](https://atb.uq.edu.au/) to LAMMPS format. 

For each molecule, a LAMMPS [data file](https://docs.lammps.org/read_data.html),

a LAMMPS [molecule file](https://docs.lammps.org/molecule.html),

and a LAMMPS parameter file are provided.

A minimal LAMMPS input file is also provided.

If you are not familiar with [LAMMPS](https://www.lammps.org/),

you can find tutorials [here](https://lammpstutorials.github.io/).

## Full molecule list

- [nitrogen](molecules/nitrogen_N2)

- [octadecene](molecules/octadecene_C18H36)

- [luteolin](molecules/luteolin_C15H10O6)

- [ethane](molecules/ethane_C2H6)

- [acetronitrice](molecules/acetronitrice_C2H3N)

- [hexaethyleneglycol](molecules/hexaethyleneglycol_C12H26O7)

- [glycerol](molecules/glycerol_C3H8O3)

- [pentaethyleneglycol](molecules/pentaethyleneglycol_C10H22O6)

- [water](molecules/water_H2O)

- [octadecane](molecules/octadecane_C18H38)

- [carbondioxide](molecules/carbondioxide_CO2)

- [ethanol](molecules/ethanol_C2H5OH)

- [toluene](molecules/toluene_C7H8)

- [methane](molecules/methane_CH4)

- [propane](molecules/propane_C3H8)

- [peg](molecules/peg_C28H58O15)

- [decane](molecules/decane_C10H22)

## 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.