HITS gGmbH – Molecular Biomechanics (MBM)

HITS gGmbH – Molecular Biomechanics (MBM)'s repositories

Analysis of contacts in molecular dynamics trajectories

Language:PythonGPL-3.041 11 6

Force Distribution Analysis (FDA) for GROMACS

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reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)

Language:PythonGPL-3.010 60

VMD plugins to visualize pairwise forces and atomic stress

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Graph NN models for predicting HAT energy barriers

Language:PureBasicMIT1 30

Older Force Distribution Analysis for GROMACS versions

GPL-2.0050

A development version of GROMACS with extra feature branches by Molecular Biomechanics (MBM) group at HITS.

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Compiled GROMACS documentation

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Various guides about our tools

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HITS MBM GitHub page

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Isopeptide bonds forcefield files

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Simulation code of a super coarse grained collagen model, that is breakable under force.

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Redox potential of a protein disuflide bond

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