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@def title = "Software"

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).