Software

The project is composed of two main tools:

  • GROMACS-LS: This is a modified version of the vanilla GROMACS code for local stress calculations. It is a post-processing tool to analyze trajectories from existing simulations. Read more…
  • MDStress library: This is a standalone C++ library that can be incorporated into any code for local stress calculations. It implements various flavors of the spatial Irving-Kirkwood-Noll stress including the central force decomposition as well as the virial stress per atom. Read more…

The MDStress project provides computational tools for local stress calculations from molecular simulations. 

If you are interested in incorporating the MDStress library into your code, please contact us.