GROMACS-LS

GROMACS-LS is a custom version of GROMACS v4.5.5 developed for local stress calculations from molecular simulations. It is a post-processing tool to analyze existing trajectories to obtain stress fields in 3D. GROMACS-LS outputs a simple binary file (see the manual for details on the format) which can be can be converted to other formats or further processed with the included tensortools python utility. The manual for the program (including installation instructions) can be found inside the source code or in the Documentation page.

The latest stable version of GROMACS-LS can be found in our Downloads page. The source is also available from bitbucket at https://bitbucket.org/mdstresslib/gromacs-ls-4.5.5