Tribello Gareth A, Bonomi Massimiliano, Bussi Giovanni, Camilloni Carlo, Armstrong Blake I, Arsiccio Andrea, Aureli Simone, Ballabio Federico, Bernetti Mattia, Bonati Luigi, Brookes Samuel G H, Brotzakis Z Faidon, Capelli Riccardo, Ceriotti Michele, Chan Kam-Tung, Cossio Pilar, Dasetty Siva, Donadio Davide, Ensing Bernd, Ferguson Andrew L, Fraux Guillaume, Gale Julian D, Gervasio Francesco Luigi, Giorgino Toni, Herringer Nicholas S M, Hocky Glen M, Hoff Samuel E, Invernizzi Michele, Languin-Cattoën Olivier, Leone Vanessa, Limongelli Vittorio, Lopez-Acevedo Olga, Marinelli Fabrizio, Febrer Martinez Pedro, Masetti Matteo, Mehdi Shams, Michaelides Angelos, Murtada Mhd Hussein, Parrinello Michele, Piaggi Pablo M, Pietropaolo Adriana, Pietrucci Fabio, Pipolo Silvio, Pritchard Claire, Raiteri Paolo, Raniolo Stefano, Rapetti Daniele, Rizzi Valerio, Rydzewski Jakub, Salvalaglio Matteo, Schran Christoph, Seal Aniruddha, Shayesteh Zadeh Armin, Silva Tomás F D, Spiwok Vojtěch, Stirnemann Guillaume, Sucerquia Daniel, Tiwary Pratyush, Valsson Omar, Vendruscolo Michele, Voth Gregory A, White Andrew D, Wu Jiangbo
Centre for Quantum Materials and Technologies, School of Mathematics and Physics, Queen's University Belfast, Belfast, United Kingdom.
Institut Pasteur, Université Paris Cité, CNRS UMR 3528, Computational Structural Biology Unit, Paris, France.
J Chem Phys. 2025 Mar 7;162(9). doi: 10.1063/5.0251501.
In computational physics, chemistry, and biology, the implementation of new techniques in shared and open-source software lowers barriers to entry and promotes rapid scientific progress. However, effectively training new software users presents several challenges. Common methods like direct knowledge transfer and in-person workshops are limited in reach and comprehensiveness. Furthermore, while the COVID-19 pandemic highlighted the benefits of online training, traditional online tutorials can quickly become outdated and may not cover all the software's functionalities. To address these issues, here we introduce "PLUMED Tutorials," a collaborative model for developing, sharing, and updating online tutorials. This initiative utilizes repository management and continuous integration to ensure compatibility with software updates. Moreover, the tutorials are interconnected to form a structured learning path and are enriched with automatic annotations to provide broader context. This paper illustrates the development, features, and advantages of PLUMED Tutorials, aiming to foster an open community for creating and sharing educational resources.
在计算物理、化学和生物学领域，在共享和开源软件中实施新技术降低了进入门槛，促进了科学的快速进步。然而，有效地培训新软件用户面临着诸多挑战。诸如直接知识传授和面对面研讨会等常见方法在覆盖范围和全面性方面存在局限性。此外，虽然新冠疫情凸显了在线培训的好处，但传统的在线教程可能很快过时，且可能无法涵盖软件的所有功能。为解决这些问题，我们在此引入“PLUMED教程”，这是一种用于开发、共享和更新在线教程的协作模式。该举措利用存储库管理和持续集成来确保与软件更新兼容。此外，这些教程相互关联以形成结构化的学习路径，并通过自动注释进行丰富，以提供更广泛的背景信息。本文阐述了PLUMED教程的开发、特点和优势，旨在培育一个创建和共享教育资源的开放社区。
