Software & Data | Dept. Gräter

GROmaρs is an open-source GROMACS-based toolset for the calculation and comparison of density maps from molecular dynamics simulations [more]

We have developed KIMMDY (Kinetic Monte Carlo / Molecular Dynamics), a hybrid simulation scheme that incorporates reactivity into Molecular Dynamics (MD) simulations using GROMACS. [more]

We have developed GRAPPA (Graph Attentional Protein Parametrization), a machine-learned Molecular Dynamics Force Field, which is capable of predicting force-field parameters for a wide range of molecules. [more]

ColBuilder is a software tool that generates accurate atomic-level models of collagen fibrils for molecular simulations. [more]

Force distribution analysis (FDA) is a method to detect and follow force and stress propagation in proteins, reminiscent of Finite Element Analysis used to engineer macroscopic structures. [more]