工作流程
计算机科学
可视化
脚本语言
视觉分析
背景(考古学)
交互式视觉分析
软件
交互式可视化
人机交互
接口(物质)
数据挖掘
数据科学
数据库
程序设计语言
古生物学
气泡
最大气泡压力法
生物
并行计算
作者
Robin Skånberg,Ingrid Hotz,Anders Ynnerman,Mathieu Linares
标识
DOI:10.1021/acs.jcim.3c01033
摘要
The typical workflow in molecular dynamics (MD) analysis requires several separate tools, often resulting in a lack of synergy and interaction between the individual analysis steps. This article presents VIAMD, an application designed to address this issue by integrating a 3D visualization of molecular trajectories with flexible analysis components. VIAMD uses an interactive scripting interface, allowing for property definition and evaluation. The application provides context-aware suggestions and expression feedback through information and visualizations. The user-defined properties can be explored and analyzed through the various components. This enables correlation with spatial conformations, statistical analysis of distributions, and powerful aggregation of multidimensional properties such as spatial distribution functions. VIAMD has the potential to advance research in many scientific disciplines and is a promising solution for improving the workflow of MD visualization and analysis.
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