The Transferable Potentials for Phase Equilibria (TraPPE) family of force fields is known for balancing accuracy and computational efficiency and for its ability to predict thermophysical properties for a wide range of chemical compounds and state points. The TraPPE website (http://chem-siepmann.oit.umn.edu/siepmann/trappe) provides access to published functional forms, parameters, simulated properties, and other resources that assist researchers in the successful implementation and use of several members of the TraPPE family of force fields (including united-atom, explicit hydrogen, polarizable, and small molecules). Here we present an extension of the TraPPE website to generate output suitable for use with the Molecular Simulation Design Framework (MoSDeF). MoSDeF is a set of python-based tools useful for "TRUE" (Transparent, Reproducible, Usable by others, and Extensible) molecular simulations compatible with a variety of simulation packages. The TraPPE website extension provides users with the necessary inputs (specifically, Foyer force field templates) for the MoSDeF framework, allowing them to employ the TraPPE force fields for simulations of complex systems.

Connecting the TraPPE force fields to the MoSDeF framework

2019 Spring National Meeting

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