biotraj_load_trajectory_compute_atom_distances.py

1import biotraj as bt
2
3# Load a trajectory from a PDB file (topology) and an XTC file (coordinates)
4# Replace 'top.pdb' and 'traj.xtc' with your actual file paths
5t = bt.load('traj.xtc', top='top.pdb')
6
7# Compute the distance between atom index 0 and atom index 10
8# Returns a numpy array of distances for each frame
9distances = bt.compute_distances(t, [[0, 10]])
10
11print(distances)