Motivation

It is not just a theoretical abstraction or a lofty goal; it is a practical requirement that pervades all aspects of our scientific pursuits.

In the pursuit of scientific growth, reproducibility is essential for reputable and impactful research. However, all too frequently, researchers face the threat of irreproducibility, resulting in a waste of time, resources, and opportunity. Reproducibility is more than an abstract ideal; it serves as the foundation for scientific development. Each published paper, like the pinnacle of a pyramid, is underpinned by numerous levels of foundational pieces that work together to ensure reproducibility. This insight emphasizes the need of incorporating reproducibility considerations from the start of the research process.

In scientific computing, repeatability is like a beacon guiding researchers through the maze of complexity and ambiguity. It ensures that discoveries can be confirmed, validated, and expanded upon by others, promoting a culture of transparency, accountability, and trust. Without reproducibility, the fundamental core of scientific inquiry—shared knowledge, cumulative discovery, and collaborative advancement—is at stake.

This is why we encourage reproducible research. It is not just a theoretical abstraction or a lofty goal; it is a practical requirement that pervades all aspects of our scientific pursuits. By adopting reproducibility principles and practices, we not only protect the integrity of our own work, but also contribute to the larger common effort of increasing knowledge and understanding. In the following sections, we will look at the tactics, tools, and best practices that support reproducible research in the field of Molecular Dynamics simulations. Join us as we highlight the path to scientific rigor, openness, and impact.