Welcome to MDiGest’s documentation!
This package was build to provide a collection of easy-to-use practices for the analysis of correlated motions from molecular dynamics simulations.
MDiGest is a comprehensive and user-friendly toolbox designed to facilitate the analysis of molecular dynamics simulations. It contains a wide range of methods ranging from standard to less-standard approaches that allow users to investigate various features extracted from MD trajectories. This includes the correlated dynamics of atomic motions, diherdrals, coupled electrostatic interactions, and more, that can be used to further explore conformational changes of proteins. The tools in the package are organized in a structured way, so that users can easily integrate different metrics into their analysis. Due to the complexity of molecular dynamics analysis, the choice of method can have a major influence on the results. To support this, MDiGest allows users to easily compare multiple approaches, which benefits the user in that it constitutes an all-in one versatile and adaptable platform. Additionally, the package provides a number of visualization tools to further explore the features extracted from the MD trajectories.
Installation instruction are examples are provided within the repository page [MDiGest](https://github.com/fmaschietto/mdigest/blob/master/README.md)