Category:Advanced molecular-dynamics sampling: Difference between revisions
No edit summary |
No edit summary |
||
| (4 intermediate revisions by the same user not shown) | |||
| Line 3: | Line 3: | ||
== Theory == | == Theory == | ||
*Interface pinning: {{TAG|Interface pinning calculations}}. | *Interface pinning: {{TAG|Interface pinning calculations}}. | ||
*Biased molecular dynamics: {{TAG|Biased molecular dynamics}}. | |||
*Metadynamics: {{TAG|Metadynamics}}. | |||
*Constrained molecular dynamics: {{TAG|Constrained molecular dynamics}}. | *Constrained molecular dynamics: {{TAG|Constrained molecular dynamics}}. | ||
* | *Blue moon ensemble: {{TAG|Blue moon ensemble}}. | ||
*Slow-growth approach: {{TAG|Slow-growth approach}}. | *Slow-growth approach: {{TAG|Slow-growth approach}}. | ||
Latest revision as of 14:58, 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.
- 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