Data and Python scripts used for generation and analysis of RAMD dissociation trajectories for several GPCR complexes (including example showing generation of the Protein-Ligand Interaction Fingerprints, IFP, for several representative RAMD trajectories), reported in the manuscript "G-Protein Coupled Receptor-Ligand Dissociation Rates and Mechanisms from tRAMD Simulations" "G-Protein Coupled Receptor-Ligand Dissociation Rates and Mechanisms from tauRAMD Simulations" by Daria B. Kokh, Rebecca C. Wade submitted to the Journal of Chemical Theory and Computation 1. README.txt - instruction for script usage 2. PDBs.zip - PDB structures of complexes in water box used in the analysis, ligand PDB and mol2 structures 3. tauRAMD_v2.py - Python sctipt for estimation relative residence times from Gromacs-RAMD output 4. IFP_preprocess_Gromacs.py and IFP_SL-B2AR-WB-EX.py - Python scripts for preprocessing of RAMD trajectories and generation of IFPs 5. Scripts.zip - additional python functions 6. IXO-CHL.zip, IXO-ALO-CHL.zip, ACh-CHL.zip, b2AR.zip - Protein-Ligand Interaction Fingerprints (PL IFPs) generated from RAMD trajectories for mAChR M2 with iperoxo, mAChR M2 with iperoxo and PAM, mAChR M2 with ACh, and ��2AR with alprenolol . 7. Topology.zip - Gromacs topology, index.ndx, and coordinate gro files for all four systems 8. Example_b2AR-alprenolol.zip - a set of data for a test example showing how IFP can be generated from RAMD trajectories (including several representative trajectories) 9. Example_b2AR-alprenolol.tar - almost the same set of data as above (compressed in Windows) but for Linux users. The only difference between tar and zip archive: a short equilibration trajectory that is missing in the zip set but is included in the tar archive. 10. Gromacs-IFP-GPCR.ipynb - Jupyter Notebook for analysis of trajectories using generated IFP data 11. Auxi-Plots-GPCR.ipynb - Jupyter Notebook for generation additional plots from the paper 12. Waters.zip - number of water molecules in the binding pocket in dissociation trajectories of the ��2AR - alprenolol system 13. GPCR.yml - JN environment file