Molecular dynamics simulations take advantage of supercomputing environments, e.g., to solve molecular systems composed of millions of atoms. Supercomputers are increasing their computing and memory power while they are becoming more complex with the introduction of Multi-GPU environments. Despite these capabilities, the molecular dynamics simulation is not an easy process. It requires properly preparing the simulation data and configuring the entire operation, e.g., installing and managing specific software packages to take advantage of the potential of Multi-GPU supercomputers. We propose a web-based tool that facilitates the management of molecular dynamics workflows to be used in combination with a multi-GPU cloud environment. The tool allows users to perform data pipeline and run the simulation in a cloud environment, even for those who are not specialized in the development of molecular dynamics simulators or cloud management.

中文翻译：

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一个基于Web的工具，用于在云环境中模拟分子动力学

分子动力学仿真利用了超级计算环境的优势，例如，可以解决由数百万个原子组成的分子系统。随着Multi-GPU环境的引入，超级计算机在提高其计算和存储能力的同时，也变得越来越复杂。尽管具有这些功能，但是分子动力学模拟并非易事。它需要正确准备仿真数据并配置整个操作，例如，安装和管理特定的软件包，以利用Multi-GPU超级计算机的潜力。我们提出了一个基于Web的工具，该工具可简化与多GPU云环境结合使用的分子动力学工作流程的管理。该工具允许用户执行数据管道并在云环境中运行仿真，