Category:Advanced molecular-dynamics sampling
In a molecular-dynamics (MD) calculation, we are often interested in rare events or specific transitions. Advanced molecular-dynamics sampling helps to capture these during an MD run within a feasible simulation time.
Theory
- Interface pinning: Interface pinning calculations.
- Biased molecular dynamics: Biased molecular dynamics.
- Metadynamics: Metadynamics.
- Constrained molecular dynamics: Constrained molecular dynamics.
- Blue moon ensemble: Blue moon ensemble.
- Slow-growth approach: Slow-growth approach.
How to
- Interface pinning: Interface pinning calculations.
- Constrained molecular dynamics: Constrained molecular dynamics.
- Metadynamics: Metadynamics.
- Biased molecular dynamics: Biased molecular dynamics.
- Slow-growth approach: Slow-growth approach.
- Thermodynamic integration: Thermodynamic integration