Welcome to MDStress.org!

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

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...

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

Questions? Comments? Bugs? See our Contact page.


Fixed small error in nonbonded kernels

Posted by admin on May 17, 2016

A small error was fixed in the local stress indexing of two of the nonbonded kernels used to calculate the TIP4P water interactions (nb_kernel104.c and nb_kernel133.c). This bug only affected analysis of simulations with TIP4P water molecules. The latest version of the code is available in the Downloads section or through bitbucket.

New paper in press!

Posted by admin on March 11, 2016

Our new paper "Geometric derivation of the microscopic stress: A covariant central force decomposition" is now in press at the Journal of the Mechanics and Physics of Solids. You can find it at the following url: http://dx.doi.org/10.1016/j.jmps.2016.03.006

MDStress.org is live!

Posted by admin on July 22, 2015

The web is up!