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MIT Atomistic Parallel Package

Project description

MAPP is a parallel atomistic simulation package written entirely in C++, it is presented in form of a [python](http://www.python.org) package in order to facilitate usage. Some of the main features of MAPP are:

  • 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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