https://github.com/simongravelle/lammps-molecules
Template of molecule for LAMMPS
https://github.com/simongravelle/lammps-molecules
Last synced: 6 months ago
JSON representation
Template of molecule for LAMMPS
- Host: GitHub
- URL: https://github.com/simongravelle/lammps-molecules
- Owner: simongravelle
- License: gpl-3.0
- Created: 2024-01-02T17:06:05.000Z (almost 2 years ago)
- Default Branch: main
- Last Pushed: 2024-05-11T09:00:02.000Z (over 1 year ago)
- Last Synced: 2025-03-29T13:06:16.057Z (7 months ago)
- Language: Jupyter Notebook
- Homepage:
- Size: 146 KB
- Stars: 10
- Watchers: 2
- Forks: 1
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
# Molecule templates for LAMMPS
This repository contains molecule and parameter files compatible with LAMMPS. The initial
molecule topologies were downloaded from the ATB, and the parameters are from the GROMOS force field.
## Full molecule list
- [nitrogen](nitrogen_N2)
- [methane](methane_CH4)
- [carbondioxide](carbondioxide_CO2)
- [decane](decane_C10H22)
- [peg](peg_C28H58O15)
- [luteolin](luteolin_C15H10O6)
- [ethane](ethane_C2H6)
- [acetronitrice](acetronitrice_C2H3N)
- [water](water_H2O)
- [ethanol](ethanol_C2H5OH)
- [toluene](toluene_C7H8)
- [propane](propane_C3H8)