†Acellera, Barcelona Biomedical Research Park (PRBB), C/Dr. Aiguader 88, 08003 Barcelona, Spain.
‡Computational Biophysics Laboratory (GRIB-IMIM), Universitat Pompeu Fabra, Barcelona Biomedical Research Park (PRBB), C/Dr. Aiguader 88, 08003 Barcelona, Spain.
J Chem Inf Model. 2015 May 26;55(5):909-14. doi: 10.1021/acs.jcim.5b00086. Epub 2015 Apr 17.
We present AceCloud, an on-demand service for molecular dynamics simulations. AceCloud is designed to facilitate the secure execution of large ensembles of simulations on an external cloud computing service (currently Amazon Web Services). The AceCloud client, integrated into the ACEMD molecular dynamics package, provides an easy-to-use interface that abstracts all aspects of interaction with the cloud services. This gives the user the experience that all simulations are running on their local machine, minimizing the learning curve typically associated with the transition to using high performance computing services.
我们介绍 AceCloud，这是一个用于分子动力学模拟的按需服务。AceCloud 旨在促进在外部云计算服务（目前是亚马逊网络服务）上安全地执行大型模拟集合。AceCloud 客户端集成到 ACEMD 分子动力学软件包中，提供了一个易于使用的接口，抽象了与云服务交互的所有方面。这给用户一种所有模拟都在本地机器上运行的体验，最大限度地减少了通常与过渡到使用高性能计算服务相关的学习曲线。
