431530 Online Tools for the Trappe Family of Force Fields

Monday, November 9, 2015
Exhibit Hall 1 (Salt Palace Convention Center)
Becky Eggimann, Chemistry Department, Wheaton College, Wheaton, IL and J. Ilja Siepmann, Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, MN

The Transferable Potentials for Phase Equilibria (TraPPE) family of force fields is known for balancing accuracy and computational efficiency and for being applicable to a wide range of chemical compounds, state points, and thermophysical properties. With an increasing diversity of offerings (e.g., united-atom, explicit hydrogen, polarizable, and coarse-grained versions) and a growing user base, the TraPPE family of force fields has reached a level of complexity that benefits from a centralized method of access. Here we present the main features of the TraPPE website (http://www.chem.umn.edu/groups/siepmann/trappe/) [1] and highlight recent updates that allow full access to all published functional forms, parameters, simulated properties, and other resources that assist users in the successful implementation and continued use of these force fields. These updates include: search methods that allow users to find parameters and properties for specific compounds of interest, web-based tools for assembling new force field models (i.e., for compounds not simulated during the parameterization and verification process) using existing TraPPE-United Atom building blocks, access to new validation data for older TraPPE models, and the ability to request parameters for novel compounds.

[1] B.L. Eggimann, A.J. Sunnarborg, H.D. Stern, A.P. Bliss, and J.I. Siepmann, An online parameter and property database for the TraPPE force field, Molec. Simul., 40, 101-105 (2014).

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