Category:Advanced molecular-dynamics sampling: Difference between revisions
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*Interface pinning: {{TAG|Interface pinning calculations}}. | *Interface pinning: {{TAG|Interface pinning calculations}}. | ||
*Constrained molecular dynamics: {{TAG|Constrained molecular dynamics}}. | *Constrained molecular dynamics: {{TAG|Constrained molecular dynamics}}. | ||
* | *Blue moon ensemble: {{TAG|Blue moon ensemble}}. | ||
*Metadynamics: {{TAG|Metadynamics}}. | *Metadynamics: {{TAG|Metadynamics}}. | ||
*Biased molecular dynamics: {{TAG|Biased molecular dynamics}}. | *Biased molecular dynamics: {{TAG|Biased molecular dynamics}}. | ||
Revision as of 14:19, 18 April 2022
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.
- Constrained molecular dynamics: Constrained molecular dynamics.
- Blue moon ensemble: Blue moon ensemble.
- Metadynamics: Metadynamics.
- Biased molecular dynamics: Biased molecular dynamics.
- 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