(16i) The Open Force Field Initiative: Current Efforts Towards Transferable Force Fields for Biological and Organic Molecules
AIChE Annual Meeting
2020 Virtual AIChE Annual Meeting
Engineering Sciences and Fundamentals
Development of Intermolecular Potential Models
Monday, November 16, 2020 - 9:45am to 10:00am
The Open Force Field Initiative (OpenFF) is collaboration focused on the development of 1) extensible, open source toolkits for constructing, applying, and evaluating force fields; 2) the curation of public datasets necessary to build high-accuracy biomolecular force fields; and 3) the generation of improved molecular force fields for biomolecular and other soft matter applications. In this talk, I will discuss recent efforts by OpenFF to simplify the existing force field framework for organic molecules, put force field development in an explicitly data-driven context, and gather the data needed to make this effort possible. In particular, an important part of our goal is to make force field development reproducible and automated. I will describe our first generations of general organic molecule force fields, Parsley and Sage, and their performance on large-scale benchmarks. I will also discuss the tools we have developed for easily parameterizing molecules with Open FF tools and using them across a range of simulation platforms and our current plans for incorporating biopolymers into the Open FF effort.