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Atomistic Scale Simulations
1. Introduction
1.1. Why are we interested in the atomistic scale?
1.2. What are Simulations?
2. Molecular Models and Interactions
2.1. Introduction
2.2. Molecular Models
2.3. Periodic Boundary Conditions
2.4. Intermolecular Potentials
2.5. Short-Ranged Intramolecular Potentials
2.6. Long-Range Potentials
3. Statistical Mechanics and Thermodynamics
3.1. Thermodyanmics and Ensembles
3.2. Thermodyanmics Properties
3.3. Transport Coefficients
4. Molecular Dynamics
4.1. Verlet Integration
4.2. Thermostats
4.3. Langevin Dynamics
4.4. Using MD Packages
4.5. Initialization and Neighbor Searching
4.6. HPC (High-Performance Computing)
5. Monte Carlo Simulations
5.1. Random Numbers
5.2. Monte Carlo Methods
5.3. Gibbs Ensemble and Phase Coexistence
6. Credits
Repository
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