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Cover Image for The adaptive buffered force QM/MM method in the CP2K and AMBER software packages. View Article
The adaptive buffered force QM/MM method in the CP2K and AMBER software packages.
Letif Mones, Andrew Jones, Andreas W Götz, Teodoro Laino, Ross C Walker, Ben Leimkuhler, Gábor Csányi, Noam Bernstein
May 08, 2015
adaptive quantum-mechanics/molecular-mechanics force-mixing multiscale quantum-mechanics/molecular-mechanics Computer Simulation Hydrolysis Molecular Structure Organophosphorus Compounds Quantum Theory Software Thermometers water Zinc
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