(376at) Automated Implementation of Trappe Force Fields Using Mosdef

Authors: 
Eggimann, B., Wheaton College
Bunner, C., University of Minnesota
Siepmann, J. I., University of Minnesota
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 TraPPE force fields (including united-atom, explicit hydrogen, polarizable, and small molecule families). The Molecular Simulation Design Framework (MoSDeF) is a set of python-based tools enabling TRUE (transparent, reproducible, usable by others, and extensible) molecular simulations compatible with a variety of simulation softwares. Here we present an extension of the TraPPE website to generate Foyer XML files for united-atom models, as well as monomer and dimer structures provided in PDB format together with their intra- and intermolecular energies. These files can be used within MoSDeF to generate the necessary input files for a range of simulation engines (LAMMPS, Gromacs, HOOMD, Casandra, GOMC, and CP2K), and the structures and associated energies further provide validation of the force field implementation.