Hydrogen Bonds
Source: src/lib/md/MdHbondsPanel.svelte
Overview
Detects hydrogen bonds using geometric criteria (distance and angle cutoffs) across MD trajectory frames. Provides time-resolved H-bond counts and donor-acceptor pair statistics.
Components
MdHbondsPanel
Interactive panel for H-bond detection configuration and results.
Detection Criteria
Geometric Parameters
d_cutoff— Maximum donor-acceptor distance (default: 3.5 A)angle_cutoff— Minimum D-H-A angle (default: 120 degrees)
Element Configuration
- Donor elements (typically N, O)
- Acceptor elements (typically N, O, F)
Features
Time Series
H-bond count vs. frame number.
Pair Statistics
Most frequent donor-acceptor pairs.
Lifetime Analysis
H-bond autocorrelation and lifetime estimation.
Server API
Endpoint: POST /api/md/hbonds