MDStress Library

MDStressLib is a standalone C++ library developed for local stress calculations. This library can be integrated into any molecular simulation code to compute local stress fields in 3D. The MDStress library can be used to compute various flavors of the Irving-Kirkwood-Noll spatial stress including the central force decomposition (CFD). It can also compute the virial stress per atom (see the Documentation page). The library outputs a simple binary file (see the manual for details on the format) that can be converted to other formats or further processed with the included tensortools python utility. The library is still in the beta stage but is feature complete. The latest stable version of the library can be found in the Downloads page. The source is also available from bitbucket at