An online parameter and property database for the TraPPE force field

Becky L. Eggimann, Amara J. Sunnarborg, Hudson D. Stern, Andrew P. Bliss, J. Ilja Siepmann

Research output: Contribution to journalArticlepeer-review

48 Scopus citations

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/).

Original languageEnglish (US)
Pages (from-to)101-105
Number of pages5
JournalMolecular Simulation
Volume40
Issue number1-3
DOIs
StatePublished - 2014

Bibliographical note

Funding 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:
Copyright 2014 Elsevier B.V., All rights reserved.

Keywords

  • TraPPE
  • force field development
  • molecular mechanics
  • phase equilibrium

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