This package is modified by Jia-Xin Zhu on the basis of MDAnalysis v2.3.0.

Explanation... Example...

Explanation...

If writing XYZ file with mda.Writer.write and the dimension is not None, the cell parameters and the pbc info will be written in the second row. This allows the cell parameters can be read by ASE from the output XYZ file.

Example:

import MDAnalysis as mda

u = mda.Universe("topo.psf",
                 "test.lammpstrj",
                 topology_format="PSF",
                 format="LAMMPSDUMP")
with mda.Writer("output.xyz") as W:
    for ts in u.trajectory:
        W.write(u)

If there are atomic charges info included in extended xyz file, these charges will be read into the Universe object.