# What is the cutting edge for open-source Force-Field generation?

The adoption of atom-typing allowed for the creation of incredibly widely used force-fields (FF) such as GROMOS/AMBER/OPLS and many more. Because of the assumptions required in Molecular Mechanical (MM) models, in order to be accurate, at least part of the force-field must be fit to experimental data. This is very tedious, and there are many years, decades even, between updates to a FF.

Recent FF development has utilized chemical perception rather than atom-typing and seems to have alot of potential. For instance, the openFF consortium seems to be making large strides in creating an open source, easy to use and tinker with, FF.

Also, Parallel and GPU computing have come along way in the last decade. I would hope/assume that GPUs should make parameter optimization considerably faster than in previous decades.

Are there FF groups/projects in development that have the aim of being open source and highly "tinkerable", and are we in sight of being able to generate custom FFs somewhat on the fly, as we need them rather than relying on databases of atom-types fit nearly exclusively to solutes in water?

• Welcome to Hot Network Questions, home of all your favourite out-of-context question titles! Please be aware that the use of personal deflector shields is not permitted on this aircraft, even if they are open source. – user253751 Jun 29 '20 at 14:23
• @user253751 good tip ;) – B. Kelly Jun 29 '20 at 17:37
• Shortened title so that it fits on one line in HNQ list. – Nike Dattani Jun 29 '20 at 18:44
• It is a better title anyways, I appreciate it. – B. Kelly Jun 29 '20 at 18:48

## ForceBalance

ForceBalance is one approach which aims at making it easier to create force fields from a combination of theoretical and experimental data. I believe it's within the OpenMM framework.

The paper on the work can be found here https://pubs.acs.org/doi/10.1021/jz500737m

From the GitHub page it says

"The purpose of ForceBalance is to create force fields by applying a highly general and systematic process with explicitly specified input data and optimization methods, paving the way to higher accuracy and improved reproducibility."