MAPP is a parallel atomistic simulation package written entirely in C++, it is presented in form of a python package in order to facilitate usage. Some of the main features of MAPP are:
- Molecular Dynamics (MD)
- Diffusive Molecular Dynamics (DMD) 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