Benchmark results for TraPPE Carbon Dioxide
The purpose of these pages is to provide some explicit results from Monte Carlo simulations for TraPPE Carbon Dioxide. It is intended to provide guides for testing codes. Reproducing these results is a test of the correctness of codes, either written by the user or obtained elsewhere. The explicit conditions for each of the sets of results are supplied so that meaningful comparisons of your results with the ones listed here are possible.
The information presented here has been organized into several different pages.
The TraPPE model of Carbon Dioxide was developed by Siepmann and coworkers . It models CO2 as a rigid molecule containing three atomic centers each of which has a Lennard-Jones site and point charge. The bond length is fixed at 1.16Å and the oxygen-carbon-oxygen bond angle is fixed at 180°.