麻省理工学院原子并行程序包
mapp4p的Python项目详细描述
MAPP是一个完全用C++编写的并行原子仿真包，它以[Python ]（http://www.python.org）包的形式呈现，以便于使用。MAPP的一些主要功能是：
- Molecular Dynamics (MD)
- Diffusive Molecular Dynamics ([DMD](https://doi.org/10.1103/PhysRevB.84.054103)) canonical ensemble
- DMD isothermoal-isostress ensemble
- Sophisticated energy minimization (CG and l-BFGS) and line search (brent, golden section and back track) algorithms
- Parallel Grand Canonical Monte Carlo (pGCMC) for pair and many body potentials such as EAM
For documentation and usage please visit http://www.mit.edu/~sinam/mapp
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