Category:Advanced molecular-dynamics sampling: Difference between revisions
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In a [[:Category:Molecular dynamics|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 | In a [[:Category:Molecular dynamics|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 == | == Theory == | ||
Revision as of 07:25, 11 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.
- 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