PLUMED is an open source library for free energy calculations in molecular systems which works together with some of the most popular molecular dynamics engines. Free energy calculations can be performed as a function of many order parameters with a particular focus on biological problems, using state of the art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. The software, written in C++, can be easily interfaced with both fortran and C/C++ codes. (Source: https://github.com/easybuilders/easybuild-easyconfigs )
The Gauß-Allianz was funded to promote research and development in the field of HPC and to coordinate the HPC related activities in Germany, a further important goal is to increase the visibility on an international level by bundling the expertise of the participating centers.