Benchmark results for TraPPE-UA Octane
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The purpose of these pages is to
provide some explicit results from molecular simulations of united-atom
ethane using the TraPPE-UA forcefield . 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.
- Saturation Properties: Monte Carlo
results for the saturated liquid and vapor at several temperatures.
- Equation of State: pressure as a function density at various temperatures.
 M. G. Martin an J. I. Siepmann, J. Phys. Chem. B 102, 2569 (1998).