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Jeff Wagner - Open FF: next generation force fields with open data, open software, and open science
Explore the next generation of force fields with open data, open software, and open science. Discover how Open Force Field is revolutionizing molecular simulations with generalizable methods and a self-consistent force field.
- Open Force Field is an open-source project providing a new generation of force fields for molecular simulations, with a focus on open data, open software, and open science.
- The project aims to solve the problem of rapidly evolving chemistries by developing generalizable methods that can be applied to any molecule, rather than targeted to specific chemistries.
- The project uses a combination of neural networks and small molecule force fields to develop a generalizable force field.
- The force field is designed to be used with a variety of MD engines, and can be exported to formats such as LAMMPS and GROMACS.
- The project is developing a library of pre-trained force fields for common small molecules, which can be combined with custom parameterization for larger molecules.
- The project is releasing a number of tools and interfaces to facilitate the use of the force field, including a Python toolkit and a Jupyter notebook interface.
- The project is also developing a self-consistent force field, which will allow for the simulation of larger molecules without the need for manual parameterization.
- The project is working towards releasing a self-consistent force field and several other new features in the coming year.