lammps - 如何计算两个原子间的最小距离？

Question

我已经最小化了两个原子系统的能量。现在我有了他们的坐标。如何计算两个原子之间的距离？使用它们的坐标找到两个原子之间的距离的命令是什么？

# Screen and file output
thermo          1
thermo_style    custom step etotal temp fmax fnorm dist
compute         pnrg all pe/atom 
compute         1 all pair/local dist
dump            cg all custom 10 Cul_2atom.min id type x y z c_pnrg

# Minimize total structure
min_style       cg
min_modify      line backtrack
minimize        1.0e-10 1.0e-10 30000 100000
undump          cg
undump          rmin  

Answer 1

from here - the lammps documentation:

compute 1 all property/local patom1 patom2
compute 2 all pair/local dist eng force
dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_2[1] c_2[2] c_2[3]

This will write out the distance, energy, and force between all pairs of atoms in your system and output to a dump file.