msd_profile#
- msd_profile(univ, atom_type, dt=100, axis='z', nblocks=None, corrlength=100, gaplength=100, delta=1.0)[source]#
Calculate a profile of diffusion coefficients at a liquid/solid interface.
- Parameters:
- univMDAnalysis.Universe
The input MDAnalysis Universe to analyze.
- atom_typestr
The atom type to compute the diffusion coefficient.
- dtint
Timestep between each frame of the trajectory (fs).
- axisstr
Axis along which the profile will be calculated (‘x’, ‘y’, or ‘z’).
- nblocksint, optional
Number of blocks.
- corrlengthint, optional
Number of frames in a block.
- gaplengthint, optional
Number of frames between blocks.
- deltafloat
Size of the spatial binning (Angstrom).
- Returns:
- pd.MultiIndex
MSD values per bin.
- pd.MultiIndex
Standard deviation of MSD per bin.
- dict
Coordinate variation during measurement.