Computational Chemistry

12.

Free Energy Methods

12.1.

Thermodynamic Integration

12.1.1.

Coupling Parameter Approach

12.1.2.

12.1.3.

Numerical Integration

12.1.4.

12.2.

Free Energy Perturbation

12.2.1.

Zwanzig Equation

12.2.2.

Forward and Backward Perturbations

12.2.3.

Overlap Sampling

12.2.4.

Bennett Acceptance Ratio

12.3.

Potential of Mean Force

12.3.1.

Reaction Coordinates

12.3.2.

Constrained Dynamics

12.3.3.

Umbrella Sampling

12.3.4.

Weighted Histogram Analysis

12.4.

Enhanced Sampling Methods

12.4.1.

12.4.2.

Adaptive Biasing Force

12.4.3.

Replica Exchange

12.4.4.

Accelerated Dynamics

12.4.5.

Steered Molecular Dynamics

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13. Excited States and Photochemistry