mdproptools contains MD analysis tools
Project description
MDPropTools: MD Property Tools
Rasha Atwi, Matthew Bliss, Maxim Makeev, and Nav Nidhi Rajput
Stony Brook University
Table of Contents
Introduction
MDPropTools is a Python package for computing structural and dynamical properties from LAMMPS trajectory and output files.
Installation
MDPropTools can be installed using pip:
pip install mdproptools
Or by cloning the repository and running the setup script:
git clone https://github.com/molmd/mdproptools.git
cd mdproptools
python setup.py install
Usage
Citation
If you use MDPropTools in your research, please cite the following paper:
- Atwi, R., Bliss, M., Makeev, M., & Rajput, N. N. (2022). MISPR: An automated infrastructure for high-throughput DFT and MD simulations. Scientific Reports, 12(1), 1-16.
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