Introduction

Our ongoing commitment to establishing an open, operable reusability of research outputs

Within the Technical University of Clausthal, the Simulation Science Centre Clausthal/Göttingen (SWZ) is dedicated to pushing the boundaries of MD simulations through rigorous research and innovative methodology. Our multidisciplinary group of scientists works together in multiple fields, including materials science, biology, chemistry, physics, and engineering, to solve practical problems and investigate important issues.

As computational scientists, we understand how vital it is to follow Good Research Practices (GRPs) in order to guarantee the accuracy, repeatability, and significance of our work. The efficient management and stewardship of research data, materials, software codes, and workflows—components that form the foundation of our MD simulation studies—is essential to these methods. This document provides a thorough set of guidelines for creating Data Management Plans (DMPs) that are customized to our research group's unique requirements and goals.

This guideline describes best practices and actionable recommendations for managing MD simulation data, materials, software codes, and workflows across the research lifecycle. From data collection and preparation to analysis and dissemination, each stage brings distinct problems and opportunities for adopting FAIR data management principles. By following the ideas indicated below, we hope to improve the quality and effect of our MD simulation research while also contributing to the growth of computational science as a whole.

In the following sections, we will go into key aspects of data management and provide practical guidance, tools, and resources to help researchers achieve excellence in MD simulations. We emphasize the significance of proactive planning, teamwork, and community participation in accomplishing our shared objectives of scientific excellence and societal impact. Let us embark on this road toward Good Research Practice in MD Simulations, driven by a common dedication to ethics, rigor, and creativity.