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FFLUX is a biomolecular force field under construction, based on Quantum Chemical Topology (QCT) and machine learning (kriging), with a minimalistic and physically motivated design. A detailed analysis of the forces within the kriging models as treated in FFLUX is presented, taking as a test example a liquid water model. The energies of topological atoms are modeled as 3Natoms‐6 dimensional potential...
We characterize up to isomorphism the Boolean algebras of regular languages and of regular aperiodic languages, and show decidability of classes of regular languages related to these characterizations.
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