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.

• Source: https://github.com/molmd/mdproptools

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.