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MeanSquareRadiousofGyration 均方回转半径计算

MeanGyration.cpp 计算均方回转半径的源代码;

deform.TSZ_Mn200_e10.dump.atom TSZ分布,快速拉伸的dump文件,

编译cpp文件后得到可执行文件,运行后输入dump文件名,程序会自动读取dump文件中的粒子数量,接着根据提示输入dump文件中包含的步数和分子链数量(deform.TSZ_Mn200_e10.dump.atom 中包含18帧,499条分子链)最后输入需要计算均方回转半径的分子链编号范围(比如 1 499)

msrg.txt 输出文件结果,第一行是分子链编号,其文件格式如下

step mol_ID1(分子链序号) mol_ID2(分子链序号) ......
0 1.11 5.32452 .....
1 2.222 34.42 .....
..... ..... ..... .....

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a tool to calculate the Rg(Mean Square Radious of Gyration) from LAMMPS dump data

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