BioExcel Webinar #31:Open Force Field Initiative: The SMIRNOFF format
Channel: BioExcel CoE
Date: 2018-10-11

Caitlin Bannan
The Open Force Field Initiative (openforcefield.org) is developing a machinery to automatically parameterize molecular mechanics force fields. An important part of this process will be automating chemical perception -- the way force field parameters are assigned to a molecule based on chemical environment. We created the SMIRKS Native Open Force Field (SMIRNOFF) format which allows for changes to easily be made in both the chemical perception and quantitative parameter space. In this presentation, I will share the motivation and success of the SMIRNOFF format, as well as my work on ChemPer, an open source tools for automatically creating SMIRKS patterns from molecular fragments.