Ab initio MD, General formalism

$$\hat{\mathcal{H}}\Xi(r,R;t) = i\hbar\Xi(r,R;t)$$

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QM-Based Force Fields

QM Calculations of Ligand Binding Sites

　

　

　

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Reference

1. Thermodynamics
2. Path Integral Molecular Dynamics for Static and Dynamical Observables

• (2019) Theories of molecular reaction dynamics: the microscopic foundation of chemical kinetics

Related Articles

1. [Chemistry] Ab initio methods
2. [Chemistry] Density Functional Theory
3. [Chemistry] Molecular Mechanics and Dynamics
4. [Chemistry] QM/MM : Quantum Mechanics/Molecular Mechanics

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