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%matplotlib inline
from __future__ import print_function
import mdtraj as md
Use two files that are distributed with MDTraj examples
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crystal_fn = 'data/native.pdb'
trajectory_fn = 'data/frame0.xtc'
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crystal = md.load(crystal_fn)
trajectory = md.load(trajectory_fn, top=crystal) # load the xtc. the crystal structure defines the topology
trajectory
RMSD with exchangeable hydrogen atoms is generally not a good idea so let's take a look at just the heavy atoms
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rmsds_to_crystal = md.rmsd(trajectory, crystal, 0)
heavy_atoms = [atom.index for atom in crystal.topology.atoms if atom.element.symbol != 'H']
heavy_rmds_to_crystal = md.rmsd(trajectory, crystal, 0, atom_indices=heavy_atoms)
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from matplotlib import pyplot as plt
plt.plot(trajectory.time, rmsds_to_crystal, 'r', label='all atom')
plt.plot(trajectory.time, heavy_rmds_to_crystal, 'b', label='heavy atom')
plt.legend()
plt.title('RMSDs to crystal')
plt.xlabel('simulation time (ps)')
plt.ylabel('RMSD (nm)')