HTR Analysis
HTR (H-bond Topology Ring) analysis identifies ring structures in the hydrogen bond network, providing insights into hydrate formation and structure.How It Works
- H-bond Network: Constructs graph from O-O distances
- Ring Enumeration: Finds closed rings of specified sizes (4, 5, 6-membered)
- Cage Construction: Assembles cages from ring combinations
- Statistics: Reports ring and cage counts
Output
HTR analysis provides:- Ring count by size (n-ring where n = 4, 5, 6)
- Cage detection based on ring topology
- H-bond statistics
- Ring geometry for visualization
Ring Types
| Type | Description |
|---|---|
| 4-ring | Rectangular water arrangement |
| 5-ring | Pentagonal face (common in hydrates) |
| 6-ring | Hexagonal face (ice-like) |
Running HTR
- Upload your
.grofile - Navigate to the ANALYZE tab
- Select HTR algorithm
- Click RUN HTR
Visualization
After analysis:- Rings are color-coded by size
- Click individual rings for details
- Toggle ring visibility in the LAYERS tab