Software

The group has written or contributed to the following software:

• Molly.jl - molecular simulation in Julia.

• Progres - fast protein structure searching, also available as a web server and web server code.

• Garnet - a graph neural network to train force fields against quantum mechanical and experimental data.

See our GitHub page and the list of publications for more software.

Force fields

A key output of the group is force fields for molecular dynamics simulation. The following force fields are available:

• Garnet - a protein and small molecule force field (paper).

• GB99dms - an implicit solvent force field for disordered proteins (paper).