为没有拓扑信息的系统分析氢键 - Analyzing Hydrogen Bonds in Systems without Topological Information
背景介绍 - Background 组里的人要分析一个系统的氢键数量和氢键自相关函数(Hbond autocorrelation function,hbacf)。 A colleague in our group is tasked with analyzing the number of hydrogen bonds and the hydrogen bond autocorrelation function (hbacf) in a system. 通常来说,想要获得氢键相关的信息,如果是Gromacs模拟的系统,直接用Gromacs分析就可以。对于其他系统,如果懂点python的话,也可以用MDAnalysis来分析。但是这两个软件必须要系统的拓扑信息(即键连接的信息)。但是我们是用cp2k做的量子力学模拟,根本就没有“键”的概念,也更无从谈起拓扑信息了。 VMD倒是可以在没有拓扑信息的条件下计算氢键,但是它给不出氢键的自相关函数,并且VMD的结果似乎算不到结束时就报错了,所以也没法用。 To obtain information about hydrogen bonds, if the system is simulated with Gromacs, one can directly use Gromacs for analysis. For other systems, if one is familiar with Python, MDAnalysis can be used for the analysis. However, both tools require the topological information of the system (i.e., the information on bond connections). But our simulations were conducted using cp2k for quantum mechanical calculations, where the concept of "bonds" doesn’t exist, let alone topological information. VMD can calcula...