1. 并行计算Large scale Parallel Simulator：MPI

2. 兼容度宽：

   LAMMPS is a classical molecular dynamics code with a focus on materials modeling. It's an acronym for Large-scale Atomic/Molecular Massively Parallel Simulator.

   LAMMPS has potentials for solid-state materials (metals, semiconductors) and soft matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale.

Biomolecule生物分子

深度解读2016诺贝尔化学奖：分子马达与纳米火箭 -- 中国科学院苏州纳米技术与纳米仿生研究所

分子穿梭机【“轮烷”rotaxane】→分子开关，分子存储器，分子催化剂，分子马达，分子行走装置（如生物体内的驱动蛋白；布朗棘轮）→分子流水线 微米火箭 分子泵

Rotaxane