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.
References in zbMATH (referenced in 1 article )
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- Bujotzek, Alexander; Schütt, Ole; Nielsen, Adam; Fackeldey, Konstantin; Weber, Marcus: \ssfZIBgridfree: efficient conformational analysis by partition-of-unity coupling (2014)