(376at) Automated Implementation of Trappe Force Fields Using Mosdef
- Conference: AIChE Annual Meeting
- Year: 2019
- Proceeding: 2019 AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
Tuesday, November 12, 2019 - 3:30pm-5:00pm
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.