genice2-mdanalysis 0.6.5

A GenIce format plugin to make a Universe of MDAnalysis.

genice2-mdanalysis

A GenIce2 format plugin to make a Universe of MDAnalysis.

version 0.6.5

Requirements

• GenIce2>=2.1b2
• MDAnalysis

For Apple M1

The newest MDAnalysis is required but is not available at PyPI. Follow the instructions below to install it.

% git clone https://github.com/MDAnalysis/MDAnalysis.git
% cd MDAnalysis/package; ./setup.py install

Installation from PyPI

% pip install genice2-mdanalysis

Manual Installation

System-wide installation

% make install

Private installation

Copy the files in genice2_mdanalysis/formats/ into your local formats/ folder.

Usage

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