genice2-mdanalysis

A format plugin to make a Universe of MDAnalysis.

version 0.7

Requirements

• python^3.9
• GenIce2^2.2.5.2
• MDAnalysis*

Installation from PyPI

% pip install genice2-mdanalysis

Usage

Write the ice structure in various file formats with the help of MDAnalysis.

Usage:
    % genice 1c -f mdanalysis > 1c.pickle
    % genice 1c -f mdanalysis[1c.gro]
    % genice 1c -f mdanalysis[1c.xtc]

Options:
    filename  The file name to be written. The file type is specified by the
              suffix. All the supported file types are listed in the
              [MDAnalysis web page](https://docs.mdanalysis.org/stable/documentation_pages/coordinates/init.html#supported-coordinate-formats).
              If the file name is not specified, the Universe instance of
              MDAnalysis is written to the stdout in the python pickle
              format.

Test in place

% make test