Motivation: Why Use Monte Carlo in LAMMPS?
Limitations of MD：
- Does not allow number of particles to change
- Sampling limited by slow translational dynamics e.g. interdiffusion in metal alloys
Monte Carlo Methods：
- Allow unphysical moves that can overcome kinetic barriers
- Allows atoms or molecules to be added or removed
- Allows atoms to switch to a different element
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Faithfully preserves equilibrium Boltzmann probability distribution of atomic configurations, atom counts, molecule counts, etc.
- Monte Carlo Simulations with LAMMPS
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LAMMPS Manual，比如
lammps-2Aug2023/doc/Manual.pdf - 知乎：LAMMPS-SGCMC学习
- 知乎：LAMMPS-GCMC学习（2）
- Chemical potential for the use of gcmc
- [Lammps] lammps-gcmc模拟甲烷吸附SIO2表面的问题
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