(189at) Foyer: A Framework for Defining Force Field Usage Semantics and Atom-Typing Molecular Systems
- Conference: AIChE Annual Meeting
- Year: 2018
- Proceeding: 2018 AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
- Time: Monday, October 29, 2018 - 3:30pm-5:00pm
We present a tool - Foyer [1,2] - that eliminates ambiguity in force field parameter usage thereby enhancing reproducibility and simplifying the process of disseminating new force fields. Foyer provides a force field agnostic method for defining parameter usage that relies upon SMARTS  based annotations of chemical context to perform atom-typing and overrides statements to set rule precedence. In Foyer, rigid rule hierarchies are replaced by an iterative process which allows rules to be embedded in any order within the actual force field files alongside the parameter definitions, thus delivering annotations that are both human and machine readable. To demonstrate Foyer and how it can be used to simplify the process of disseminating a force field, providing automated testing, and ensuring that end users correctly use the derived parameters, we provide a case study for a novel force field for perfluoropolyethers . Foyer has been developed as a Python library, designed to integrate with the Molecular Simulation Design Framework (MoSDeF)  currently under development at Vanderbilt.
- Iacovella, C. R.; Sallai, J.; Klein, C.; Ma, T. Idea Paper : Development of a Software Framework for Formalizing Forcefield Atom-Typing for Molecular Simulation. In 4th Workshop on Sustainable Software for Science: Practice and Experiences (WSSSPE4); 2016.
- âFoyer.â [Online]. Available: https://github.com/mosdef-hub/foyer.
- Black, J. E.; Silva, G. M. C.; Klein, C.; Iacovella, C. R.; Morgado, P.; Martins, L. F. G.; Filipe, E. J. M.; McCabe, C. Perfluoropolyethers: Development of an All-Atom Force Field for Molecular Simulations and Validation with New Experimental Vapor Pressures and Liquid Densities. J. Phys. Chem. B2017,121(27), 6588â6600.