论文标题
迈向透明,可重现,可由他人使用且可扩展的分子模拟(true)
Towards Molecular Simulations that are Transparent, Reproducible, Usable By Others, and Extensible (TRUE)
论文作者
论文摘要
由软物质(例如,液体,聚合物,泡沫,凝胶,胶体和大多数生物材料)组成的系统在科学和工程中无处不在,但是对此类系统的分子模拟构成了特定的计算挑战,需要时间和/或集合积极的数据,才能在长期模拟轨迹上进行物业评估,以收集在长期的模拟轨迹上。对软物质系统进行分子模拟涉及多个步骤,这些步骤传统上是由研究人员以“定制”方式执行的,从而导致许多已发表的软物质模拟基于出版物中提供的信息而无法重现。为了解决可重复性问题并为计算筛选提供工具,我们一直在开发开源分子模拟和设计框架(MOSDEF)软件套件。在本文中,我们提出了一组原则,以创建透明,可再现,可由他人使用以及可扩展的(真实)分子模拟。 MOSDEF通过自动化分子模拟的许多关键步骤来促进和传播真正的模拟,从而提高其可重复性。我们提供了真正的分子模拟的几个示例:从模拟中创建,运行和提取属性所涉及的所有步骤都在开源平台(在Mosdef和Github上)分布,从而符合真实仿真的定义。
Systems composed of soft matter (e.g., liquids, polymers, foams, gels, colloids, and most biological materials) are ubiquitous in science and engineering, but molecular simulations of such systems pose particular computational challenges, requiring time and/or ensemble-averaged data to be collected over long simulation trajectories for property evaluation. Performing a molecular simulation of a soft matter system involves multiple steps, which have traditionally been performed by researchers in a "bespoke" fashion, resulting in many published soft matter simulations not being reproducible based on the information provided in the publications. To address the issue of reproducibility and to provide tools for computational screening, we have been developing the open-source Molecular Simulation and Design Framework (MoSDeF) software suite. In this paper, we propose a set of principles to create Transparent, Reproducible, Usable by others, and Extensible (TRUE) molecular simulations. MoSDeF facilitates the publication and dissemination of TRUE simulations by automating many of the critical steps in molecular simulation, thus enhancing their reproducibility. We provide several examples of TRUE molecular simulations: All of the steps involved in creating, running and extracting properties from the simulations are distributed on open-source platforms (within MoSDeF and on GitHub), thus meeting the definition of TRUE simulations.