Git Repository for example LAMMPS simulation runs to generate thermodynamic properties of simple fluids http://www.nist.gov/programs-projects/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
Additional examples:
- LJ Argon box