Created
June 25, 2013 06:56
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import mdtraj as md | |
import numpy as np | |
n_frames = 100 | |
coords = np.random.multivariate_normal(mean=[0, 0, 0], cov=[[2, 1, 0], [0, 1, 0], [0 ,0, 1]], size=n_frames) | |
coords = np.reshape(coords, (n_frames, 1, 3)) | |
with md.XTCTrajectoryFile('output.xtc', 'w') as f: | |
f.write(coords) |
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