What is MolSysMT?

MolSysMT -Molecular Systems MultiToolkit - is a scientific open-source Python library designed to facilitate work with molecular models and simulations.

This library was developed to provide a user-friendly interface for computational molecular biology labs, such as the UIBCDF, to use in their research. With MolSysMT, you can streamline the integration of workflows involving molecular models and molecular dynamics trajectories.

While most of the functions and methods in MolSysMT were purposefully developed and in-house programmed, the inclusion of native objects and functions was not its primary goal, nor is it the strongest reason to use it. The main strength of MolSysMT lies in its flexibility and adaptability, making it a valuable tool for supporting workflows with molecular models and simulations. MolSysMT was not designed to replicate the capabilities of other tools that may excel in specific areas. Instead, it was conceived as an easy-to-use tool for coordinating and integrating the use of libraries such as MDAnalysis, MDTraj, PDBFixer, OpenMM, ParmED, HTMD, RDKit, or NGLView, among other extremely useful libraries. Whenever you use methods or tools from these packages, all credit should be given to their respective authors, developers, maintainers, and contributors.

MolSysMT is an open-source project shared under the MIT license. This means that you have the right to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies without any limitations.

If you have suggestions, improvements, enhancement proposals, if you miss a functionality, or you have identified a bug or a malfunction, feel free to contribute to its development or interact with the authors and contributors by using the MolSysMT public GitHub repository.

When using MolSysMT, it is important to understand that the authors and contributors do not provide any legal warranty or assume any liability of any kind regarding its use and results.

We hope you find it useful!

Diego Prada-Gracia and Liliana M. Moreno Vargas.