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/).
Bibliographical noteFunding Information:
Financial support from the National Science Foundation (CTS-9813601, CBET-0138393, CBET-0553911, CBET-0756641, CBET-1159837, RUI-1159731) and the Wheaton College Alumni Association and computational resources from the Minnesota Supercomputing Institute are gratefully acknowledged.
Copyright 2014 Elsevier B.V., All rights reserved.
- force field development
- molecular mechanics
- phase equilibrium