为MDAnalysis包增加计算间断氢键自相关函数功能 - Add the functionality to calculate intermittent hydrogen bond autocorrelation functions to the MDAnalysis package
MDAnalysis包是一个用于分析MD的数据结果的python包,其内有丰富的分析工具,包括分析氢键的自相关函数(Hydrogen bond autocorelation function,hbacf)。但是其只支持分析连续的氢键自相关函数(continuous hbacf),不支持分析间断的(intermittent hbacf)。而其内部支持的intermittency参数也不完全符合间断的hbacf的定义。所以,我打算手动修改源代码。
The MDAnalysis package is a Python package for analyzing molecular dynamics (MD) data results, equipped with a rich set of analysis tools, including a function for analyzing Hydrogen bond autocorrelation function (hbacf). However, it only supports the analysis of continuous hbacf and not intermittent hbacf. The intermittency parameter included does not fully comply with the definition of intermittent hbacf either. Therefore, I plan to manually modify the source code.
The MDAnalysis package is a Python package for analyzing molecular dynamics (MD) data results, equipped with a rich set of analysis tools, including a function for analyzing Hydrogen bond autocorrelation function (hbacf). However, it only supports the analysis of continuous hbacf and not intermittent hbacf. The intermittency parameter included does not fully comply with the definition of intermittent hbacf either. Therefore, I plan to manually modify the source code.