Installation¶
There are some easy-to-install dependencies you must have before running BitQT. MDTraj (mandatory) will perform the heavy RMSD calculations, while VMD (optional) will help with visualization tasks. The rest of the dependencies will be automatically managed by BitQT.
MDTraj¶
It is recommended that you install mdtraj
using conda.
$ conda install -c conda-forge mdtraj
You can install mdtraj
with pip
, if you prefer.
$ pip install mdtraj
BitQT¶
Via pip:
After successfully installing mdtraj
you can easily install BitQT and the rest of its critical dependencies using pip.
$ pip install bitqt
Via GitHub:
$ git clone https://github.com/LQCT/bitqt $ cd bitqt $ python setup.py install
Then, you should be able to see BitQT help by typing in a console:
$ bitqt -h
VMD and VMD clustering plugin (optional)¶
BitQT clusters can be visualized by loading a .log file in VMD via a clustering plugin. This is described in section Case Study Tutorials.
Official site for VMD download and installation can be found here.
Instructions on how to install the clustering plugin of VMD are available here.