Expand description
§Improper Torsion Potentials
Improper dihedrals are used to maintain planarity of sp2 centers (like carbonyl carbons, aromatic rings) and chirality at stereocenters.
§Available Types
| Type | Description | Formula |
|---|---|---|
Harm | Harmonic | k * (xi - xi0)^2 |
Cos | Periodic cosine | k * (1 + cos(n*xi - d)) |
Dist | Distance-based | k * (r - r0)^2 (out-of-plane) |
§Improper vs Proper Dihedrals
- Proper: A-B-C-D measures rotation around B-C bond
- Improper: Central atom + 3 neighbors, measures deviation from plane
Re-exports§
pub use crate::base::Potential4;