Introduction¶
MolDynPlot is a Python package used to design matplotlib-based figures of Molecular Dynamics (MD) simulation data using the simple text format YAML.
Example Output¶
Time Series:
2D Time Series:
Sequence:
NMR HSQC:
Publications Prepared Using MolDynPlot¶
Dependencies¶
MolDynPlot supports Python 2.7 and 3.4, and requires the following packages:
- h5py
- ipython
- matplotlib
- pandas
- pyyaml
- scikit-learn
- scipy
Authorship¶
MolDynPlot is developed by Karl T. Debiec, a graduate student at the University of Pittsburgh advised by Professors Lillian T. Chong and Angela M. Gronenborn.
License¶
Released under a 3-clause BSD license.
Copyright (c) 2015-2016, Karl T. Debiec, Lillian T. Chong, and Angela M. Gronenborn
All rights reserved.
Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met:
- Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer.
- Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution.
- Neither the name MolDynPlot nor the names of its contributors may be used to endorse or promote products derived from this software without specific prior written permission.
THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS “AS IS” AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDERS OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.