LAMMPS_Examples
Git Repository for example LAMMPS simulation runs to generate thermodynamic properties
of simple fluids
See NIST Standard Reference Simulation Website
Repo contains:
- Sample configurations of Lennard-Jones fluids
- Sample configurations of SPC/E Water
- Sample configurations of TraPPE Nitrogen
- Sample configurations of TraPPE Carbon Dioxide
- Run scripts to generate thermodynamic properties of Lennard-Jones fluids
- Run scripts to generate thermodynamic properties of SPC/E Water fluids
- Run scripts to calculate the energy of a sample SPC/E configuration
- Run scripts to generate thermodynamic properties of TraPPE Nitrogen fluids
- Run scripts to generate thermodynamic properties of TraPPE Carbon Dioxide fluids
- Python scripts for post-processing time-dependent output from LAMMPS to generate
thermodynamic ensemble averages and uncertainty estimates