MDSuite documentation

This package was conceived out of the idea that scientists can perform computational experiments without filling their computers with mislabelled and arbitrary directories. Here you will find the documentation for the mdsuite python package, as well as significant amount of theoretical background on the different types of analysis being performed. If you have any questions feel free to get into contact with us whether it is about how to use to code, some questions about theory, or about what you might like to see in future releases, we are always happy to hear from our users.

Welcome:

• Installation
• Quickstart Guide

Getting started:

• MDSuite Theory
• User Guide
• Data structures

Technical Stuff:

• Modules and Classes
• Bibliography
• Developer documentation

What is MDSuite?

MDSuite is a python package designed for efficient, powerful, and modern post-processing of molecular dynamics simulations. It provides a memory safe, gpu accelerated, full parallelized environment for performing a variety of analyses for molecular dynamics simulations. Furthermore, MDSuite uses a project structure that allows for strict data tracking and persistent storage of not only analysis results, but also the parameters of the analysis for compete reproducibility.