Tsjerk

*xelsea is a package for efficient analysis of coordinate data through binning in cells with alternative shapes: rectangular (pixels, voxels), hexagonal (hixels), rhombic dodecahedral (doxels) or triclinic (trixels), all with support for periodic boundary conditions.

Mapping from Coarse Grain Models to Atomistic (and Back)

Public/backup repository of the gromacs molecular simulation toolkit