Matalb定制LAMMPS data文件
作者:互联网
== 有朋友问到我Matlab如何制作lammps的data文件,因为我们经常需要自己写data(增加一些官能团、删减原子等)。这里涉及几个问题:==
1、如何读取data文件的原子坐标、角度、键等信息;
2、如何写出Lammps可以识别的data文件格式;这里以atom_type :full
STEP 1,我们要按Lammps的要求读取我们需要修改的data文件
%{
This code is to read data from lammps for modification like
we get data from MS, however the struction of data is very possibly
wrong so that we need to write the bond or angle even dihedrals by
ourselves.
Here is a simple code to read lammps data, the only thing you ne
标签:文件,code,LAMMPS,lammps,read,Lammps,Matalb,data 来源: https://blog.csdn.net/qq_43689832/article/details/113812350