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Matlab self programming series (1) -- angular distribution function
2022-07-25 07:19:00 【Alei's MD record book】
MATLAB Self programming series (1)--- The angular distribution function
- 1、 Programming ideas
- 2、 computational procedure
- (1) Read dump file
- (2) Select the central atom and build a list of the nearest neighbors of the coordination atoms of the central atom
- (3) The number of adjacent atoms removed is less than 2 The central atom of
- (4) Calculate the angle between any two atoms in the nearest neighbor and the central atom
- (5) Angular distribution statistics and drawing
- 3、 All the code

Bond angle distribution function is an important structural characterization method , It has become an important means to determine the evolution law of material structure and the state of topological structure in microscopic research methods . Although most of the existing molecular dynamics post-processing software and packages have the function of calculating the bond angle distribution function , but ADF There are still some problems in the calculation of , Mainly in :(1) The software with simple operation has limited functions , Can't meet the demand ;(2) Some software ADF The calculation is very inaccurate ;(3) The program package that can realize characteristic structure calculation is complex to use , Mostly needed pyth
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