A Python Package to Automate Thermodynamic Integration Calculations for Free Energy
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Updated
Oct 12, 2026 - Python
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thermodynamic-integration
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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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Jun 5, 2026 - Shell
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