GROMACS-LS

GROMACS-LS [1] 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.

Versions

• GROMACS-LS 4.5.5

[1]

GROMACS-LS. (Na). GROMACS-LS. Custom Version of GROMACS. Retrieved May 14, 2020, from https://www.mdstress.org/files/5914/4657/7530/Local_stress.pdf