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Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings
Article presents a general route to hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Molecular Dynamics for complex systems using a polarizable embedding.
Date:
June 11, 2019
Creator:
Loco, Daniele; Lagardère, Louis; Cisneros, Gerardo Andrés; Scalmani, Giovanni; Frisch, Michael; Lipparini, Filippo et al.
System:
The UNT Digital Library