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

References