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lammps/examples/PACKAGES/imd/deca-ala-solv_imd_v3.py
2025-01-09 21:55:44 -07:00

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Python

"""
For use with 'in.deca-ala-solv_imd_v3'.
Tested with imdclient v0.1.4 and MDAnalysis v2.8.0
"""
from imdclient.IMD import IMDReader
import MDAnalysis as mda
u = mda.Universe('data.deca-ala-solv', "imd://localhost:5678", topology_format='DATA')
for ts in u.trajectory:
print(ts.time)
print(ts.velocities)