ZIBMolPy

The core of the ZIBMolPy package is an implementation of the efficient, adaptive sampling algorithm ZIBgridfree, designed for characterizing the conformational space of molecules. ZIBMolPy couples ZIBgridfree to the state-of-the-art molecular dynamics engine Gromacs. This creates the possibility to apply ZIBgridfree to very large molecular systems.