- Protein–protein / protein–ligand contact analysis and visualization using GROMACS built-in tools (
gmx_interaction.py) or GetContacts (AQP_LIP_contacts.py,Get_Contacts_PPI.py) - Multivariable time-series analysis and plotting (
GDE_update.ipynb) - Simulation convergence checks (block analysis)
- PyMOL and VMD visualization scripts
-
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