New and improved features

Multiple molecule types with identical SETTLE parameters are now supported

This can be useful when one, for instance, wants to apply position restraints to a subset of water molecules.

Periodic SCC-DFTB, GFN1-xTB and GFN2-xTB are available for CP2K QM/MM

The CP2K QM/MM interface can now generate periodic SCC-DFTB, GFN1-xTB and GFN2-xTB inputs using short-range regularized point-charge coupling with SPME electrostatics. For GFN1-xTB and GFN2-xTB CP2K should be compiled with support for the tblite interface. The user can select Gaussian Expansion of Electrostatic Potential (GEEP) for MM charges in tight-binding methods through the qmmm-cp2k-dftb-electrostatic-coupling = gauss MDP option, which requires a CP2K 2027.1 or higher, whereas the default is short-range regularized point-charge coupling qmmm-cp2k-dftb-electrostatic-coupling = point-charge. Regular DFT methods are still using GEEP (Gauss) for electrostatics.