MDAnalysis on Windows

Oliver Beckstein edited this page Mar 25, 2018 · 7 revisions

MDAnalysis is currently not officially supported on Windows (see Issue #450). However, some users reported that MDAnalysis can be installed on Windows 10 (Anniversary build #14393.447) inside Bash on Windows (Ubuntu 14.04 currently; 16.04 works inside current Insider Previews, see below).

How to install MDAnalysis in Bash on Ubuntu on Windows

Note (March 2018): since MDAnalysis release 0.17.0 one can use Python 3 and so installing Python 2.7 (mentioned below) is not needed anymore.

Information

Using Windows 10 with the Anniversary Update (Version 1607, Build 14379.5), it's possible to install MDAnalysis inside the Windows Subsystem for Linux. One can install MDAnalysis either by pip or conda by following the steps described in the quick start guide.

Python 3

Using the latest MDAnalysis 0.17.0, Python 3 is full supported and should install without problems inside the Windows Subsystem for Linux.

Python 2.7

With the Anniversary Update, Ubuntu 14.04 is installed. As Python 2.7 never made it into the official repository, one either has to install Python 2.7 from source or overcome this issue by installing Anaconda (Python 2.7). Using a current Insider Preview build of Windows 10 (Build >14901), it's possible to update the Ubuntu installation to 16.04. This comes with a pre-installed Python 2.7.

Having Python 2.7 installed (either the normal library or via Anaconda), one can install MDAnalysis either by pip or conda by following the steps described in the quick start guide.

Steps to get MDAnalysis running on Windows 10

  1. Follow this guide to activate Bash on Ubuntu on Windows
  2. Only if you want Python 2.7: Having Ubuntu 14.04, install Anaconda (Python 2.7). With Ubuntu 16.04, Python 2.7 is already installed.
  3. Follow the quick start guide to install MDAnalysis via conda or pip.

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Labels: python, molecular dynamics, analysis, DCD, CHARMM, LAMMPS, NAMD, Gromacs, computer simulation, atoms, coordinates, trajectory, XTC, Library, object-oriented
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