Grappa -- A Machine Learned Molecular Mechanics Force Field

1 code implementation • 25 Mar 2024 • Leif Seute, Eric Hartmann, Jan Stühmer, Frauke Gräter

The resulting force field, Grappa, outperforms established and other machine-learned MM force fields in terms of accuracy at the same computational efficiency and can be used in existing Molecular Dynamics (MD) engines like GROMACS and OpenMM.

Computational Efficiency