"Escaping Atom Types: SMIRNOFF and the Open Force Field Initiative" was presented by Christopher Bayly, PhD., Senior Scientist, on Tuesday, July 17, 2018 at 12pm EDT / 9am PDT (US).
Historically, protein and small molecule force fields have depended upon atom typing for their chemical perception, a necessary requirement to apply the correct parameters to the chemical structure. Atom typing can be sufficient for the limited chemistry of proteins, but it has spawned a legacy of problems for small molecules.
These problems include the dramatic proliferation of redundant parameters and the need to handcraft new chemical perception manually through creating new atom types. These obfuscate the true scientific challenge of developing improved parameters and force field terms to capture the real underlying chemistry we are trying to simulate. The Open Force Field (OFF) initiative is a broad collaboration between academia and industry aiming to improve small molecule force fields in an automated and iterative fashion. As an initial step, the OFF initiative has developed SMIRNOFF, a new approach to chemical perception for small molecule force fields which does not use atom types at all.
The development of SMIRNOFF will be presented, together with how it addresses some of the key problems associated with atom typing, and how it integrates into the larger strategy of the OFF initiative.