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Documentation: Molecular Dynamics - use MD structure #145

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jan-janssen merged 1 commit into from
Dec 17, 2023
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Documentation: Molecular Dynamics - use MD structure #145

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2 changes: 1 addition & 1 deletion docs/source/materialproperties.md
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Expand Up @@ -481,7 +481,7 @@ from atomistics.calculators import calc_molecular_dynamics_thermal_expansion_wit

structure_md = structure_opt.repeat(11)
temperature_md_lst, volume_md_lst = calc_molecular_dynamics_thermal_expansion_with_lammps(
structure=structure, # atomistic structure
structure=structure_md, # atomistic structure
potential_dataframe=potential_dataframe, # interatomic potential defined as pandas.DataFrame
Tstart=15, # temperature to for initial velocity distribution
Tstop=1500, # final temperature
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