Making it Rain: Cloud-Based Molecular Simulations for Everyone
Making it Rain: Cloud-Based Molecular Simulations for Everyone
复制标题
DOI：
10.1021/acs.jcim.1c00998
复制
发表时间：
2021-10-01
影响因子：
5.6
通讯作者：
Ligabue-Braun, Rodrigo
中科院分区：
文献类型：
--
作者：
Arantes, Pablo R.;Poleto, Marcelo D.;Ligabue-Braun, Rodrigo
我们提出了一个用户友好的前端运行分子动力学（MD）模拟使用OpenMM工具包的Google Colab框架。我们的目标是：（1）强调在学习MD模拟时，将云计算方案用于教育目的的实践方法;（2）了解低收入研究小组如何在微秒时间尺度上进行MD模拟。我们希望这项工作有助于整个社区的分子模拟教学和学习。
We present a user-friendly front-end for running molecular dynamics (MD) simulations using the OpenMM toolkit on the Google Colab framework. Our goals are (1) to highlight the usage of a cloud-computing scheme for educational purposes for a hands-on approach when learning MD simulations and (2) to exemplify how low-income research groups can perform MD simulations in the microsecond time scale. We hope this work facilitates teaching and learning of molecular simulation throughout the community.