Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations

Keyphrases

• Quantum Mechanical 100%
• Multiscale Simulation 100%
• Potential Energy Function 100%
• Molecular Mechanical Calculation 100%
• Adaptive Partitioning 100%
• Partitioning Method 80%
• Total Energy 60%
• Solvent Molecules 40%
• Electronic Structure Methods 40%
• Total Momentum 40%
• Active Zone 40%
• ONIOM-XS 40%
• Hot Spot Method 40%
• Multilevel Approach 20%
• Molecular Dynamics 20%
• Molecular Dynamics Simulation 20%
• Dislocation 20%
• Buffer Zone 20%
• Potential Energy 20%
• Cross-boundary 20%
• Microcanonical Ensemble 20%
• Counterion 20%
• Molecular Mechanics 20%
• Number of Groups 20%
• Simulation Time 20%
• Multiscale Method 20%
• Second Coordination Sphere 20%
• Linear Scaling 20%
• Potential Force 20%
• Analytic Potential Energy Function 20%
• Coordination Shell 20%
• Environmental Zones 20%
• Multi-Level Multi-Scale 20%

Engineering

• Multiscale 100%
• Energy Engineering 100%
• Potential Energy 100%
• Energy Function 100%
• Hot Spot 66%
• Solvent Molecule 66%
• Active Zone 66%
• Computer Simulation 33%
• Molecular Mechanics 33%
• Simulation Time 33%
• Active High 33%
• Separating Zone 33%

Chemistry

• Electronic State 100%
• Molecular Dynamics 100%
• Potential Energy Function 100%
• Buffer Solution 50%
• Microcanonical Ensemble 50%
• Counterion 50%
• Coordination Sphere 50%
• Potential Energy 50%
• Molecular Mechanic 50%