OpenMM | 蛋白质的分子动力学轨迹分析

环境

• Python=3.8
• OpenMM=7.6

蛋白质的分子动力学轨迹分析

导入库

  

   

    

     

    
    

     

      import MDAnalysis as mda
     
    
   

    

     

    
    

     

      from MDAnalysis.analysis import align, rms
     
    
   

    

     

    
    

     

      from MDAnalysis.tests.datafiles import PSF, DCD #These are testing files from MDanalysis, when using your own MD files don't need to import this anymore
     
    
   

    

     

    
    

     
 
     
    
   

    

     

    
    

     

      '''
     
    
   

    

     

    
    

     

      Packages to visualize, plot data, and utilities
     
    
   

    

     

    
    

     

      '''
     
    
   

    

     

    
    

     
 
     
    
   

    

     

    
    

     

      import pandas as pd
     
    
   

    

     

    
    

     

      import matplotlib as mpl
     
    
   

    

     

    
    

     

      from matplotlib import pyplot as plt
     
    
   

    

     

    
    

     

      import seaborn as sns
     
    
   

    

     

    
    

     

      import py3Dmol
     
    
   

    

     

    
    

     

      import progressbar # Not needed but useful to see analysis progress
     
    
   

    

     

    
    

     
 
     
    
   

    

     

    
    

     
 
     
    
   

    

     

    
    

     

      %matplotlib inline
     
    
   

    

     

    
    

     

      %config Completer.use_jedi = False
     
    
  
 

  
 
 

 查看MDAnalysis版本

mda.__version__
 

'2.0.0'
 

载入数据

文章来源: drugai.blog.csdn.net，作者：DrugAI，版权归原作者所有，如需转载，请联系作者。

原文链接：drugai.blog.csdn.net/article/details/126488147