Modular Python toolkit for running OpenMM molecular dynamics simulations and automated trajectory analysis (RMSD, PCA, FEL, DSSP, H-bonds, SASA, contact maps)
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Updated
Jun 4, 2026 - Python
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protein-simulation
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GROMOS molecular-dynamics simulations of biomolecular system: force-field parametrization, β-peptide & protein dynamics, liquid properties, alchemical free energies (thermodynamic integration), and NMR/NOE structure refinement, each benchmarked against experiment.
molecular-dynamics computational-chemistry scientific-computing nmr force-field biomolecular-simulation free-energy-calculations computational-biophysics md-simulation gromos thermodynamic-integration protein-simulation
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Updated
Jun 5, 2026 - Shell
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