We recommend that you install
$ conda install -c conda-forge mdtraj
You can install also
pip, if you prefer.
$ pip install mdtraj
Conda is a cross-platform package manager built especially for scientific
python. It will install
mdtraj along with all dependencies from a
pre-compiled binary. If you don’t have Python or the
manager, we recommend starting with the Anaconda Scientific Python
distribution, which comes
pre-packaged with many of the core scientific python packages that MDTraj
uses (see below), or with the Miniconda Python distribution, which is a bare-bones Python
MDTraj supports Python 2.7 or Python 3.4+ (recommended) on Mac, Linux, and Windows.
Testing Your Installation¶
Running the tests is a great way to verify that everything is working. The test
suite uses nose, which you can pick
pip if you don’t already have it.
pip install nose
Then, to run the tests, execute the command
nosetests mdtraj -v
Compiling From Source¶
To compile MDTraj from source, you’ll need
cython in addition to the
normal, runtime dependencies. Check
a complete list of build and run dependencies.