The directories sele-simu-1/ and ibip-simu-1/ contain:

Simulation input and execution files:
Configuration files and scripts for running a single MD simulation of 
the CB1R–h4 and CB1R–ibipinabant complexes using NAMD with the CHARMM
force field. SLURM job scripts for HPC execution are provided. Running
the workflow generates the directories equi/ and dyna/, which store 
the equilibration and production dynamics trajectories, respectively.

Analysis scripts:
Three analysis scripts for computing ligand–receptor and ligand–water
interaction metrics (polar and nonpolar; see SI). Analyses operate on
trajectories generated in dyna/ after completion of the MD simulation.

Note: Five independent simulations were performed for each system. 
      Accordingly, interaction analyses must be executed for each
      replicate, and the resulting data aggregated for statistical
      evaluation.

The directories contain the following output data files:

sele-acceptor_cb1r-donor.data
sele-cb1r-hydpho.data
sele-acceptor_water-donor.data

ibip-acceptor_cb1r-donor.data
ibip-donor_cb1r-acceptor.data
ibip-cb1r-hydpho.data
ibip-donor_water-acceptor.data
ibip-acceptor_water-donor.data


These files correspond to the interactions (as described in the Methods)
of each ligand with the receptor and with water. The donor/acceptor 
labels indicate the interacting atoms in the ligand and in CB1R or 
water; hydpho denotes nonpolar interactions.

These data files were obtained using the analysis scripts provided 
above. Atom names follow those in the topology file and are also 
indicated in Figure S5. Residue numbers are shifted by 99 (e.g., 
S24 in these files corresponds to S123 in the full-length sequence).

