AI摘要：The article discusses the importance of not letting atoms escape the simulation box in LAMMPS and mentions the "thermo_modify lost ignore" command. It also suggests using "delete_atoms mol yes" to remove entire molecules.

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lammps手册上关于thermo_modify lost ignore命令说，最好不要让原子自己跑出盒子，本桃身体力行实践了一下……


任由原子跑出盒子导致的后果

delete_atoms 似乎有 mol yes 的选项可以删除整个分子。。