Installation of dnaMD

dnaMD can be installed from source or directly from PyPI repository (pip). We recommend to use pip.

Package required after installation: These packages are installed automatically during dnaMD installation.

• numpy
• scipy
• h5py

Install using pip

Execute following command to install with Python-2.x version:

sudo pip install dnaMD

Execute following command to install with Python-3.x version:

sudo pip3 install dnaMD

Updating dnaMD using pip

To update the dnaMD use following command:

pip install --upgrade --no-deps dnaMD

OR

pip3 install --upgrade --no-deps dnaMD

--upgrade flag is used to update the package and --no-deps prevents update of dependent packages like numpy, scipy, matplotlib etc.

Install from source

Download do_x3dna package as described here.

Follow these steps to install with Python-2.x version:

cd do_x3dna
cd dnaMD
sudo python setup.py install

Follow these steps to install with Python-3.x version:

cd do_x3dna
cd dnaMD
sudo python3 setup.py install