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J. Chem. Phys. 160 , 224104 (2024) We report the development and testing of new integrated cyberinfrastructure for performing free energy simulations with generalized hybrid quantum mechanical/molecular [...] long-range Ewald electrostatics into the external software’s self-consistent field procedure. The infrastructure provides access to QM/MM models that may serve as the foundation for QM/MM–ΔMLP potentials, which
Bereich: FB1
hardware elements like Raspberry Pi. The effectiveness of the developed CCN-enabled Internet infrastructure was tested through several experiments using an application for a smart university environment