[170] An online parameter and property database for the TraPPE force field

B.L. Eggimann, A.J. Sunnarborg, H.D. Stern, A.P. Bliss, and J.I. Siepmann

Molec. Simul. 40, 101-105 (2014)

Publication Abstract

The transferable potentials for phase equilibria (TraPPE) force field aims to be accurate, computationally efficient and applicable to a wide range of chemical compounds, state points and thermophysical properties. When new users wish to implement TraPPE models into their chosen simulation program, they face several obstacles: the TraPPE models are dispersed over many separate publications and misinterpretations of the primary literature are possible; the TraPPE force field makes specific choices for standard conventions that may require non-trivial code modifications for some simulation software. Therefore, the TraPPE developers report here a resource website and online searchable parameter and property database designed to provide new and experienced users with tools for successful implementation and validation (http://www.chem.umn.edu/groups/siepmann/trappe/).

An online parameter and property database for the TraPPE force field