NOE restraint check
Scores an MD ensemble against NOE distances reported in a paper.
01MD distance
dMD = ⟨r−6⟩−1/6
Averaged over the atom pairs a label expands to, then over frames.
02Satisfied
0.8 d ≤ dMD < 1.2 d
d is the distance the paper reports. The ±20% is adjustable.
- Frames
- All of them. No sieving, no subsampling.
- PBC
- A molecule broken across the box is refused.
- Reference
- Calibration restraints are shown, not counted.
Input
Drop or click. 90 MB total.
Paste a table instead
Columns: proton A, proton B, distance in Å. A fourth marks reference rows.
Table
Every column as parsed, with what it was read as. Set each role and confirm before anything uses the numbers. A chemical shift in ppm and a distance in Å occupy the same numeric range, so no parser can separate them.
Mapping
Atom numbers from your topology, 1-based and comma-separated. A methyl takes all three of its hydrogens.
Pick a label, then click its position on the structure. Numbers are MD atom indices.
H-site inventory
Half-width around each reported distance.
How per-frame distances combine.
Primed labels
A primed label names one proton of a CH2, and the experiment does not say which. Both options are measured against your trajectory below. Pick one.
Run
- Reading the molecule
- Mapping
- Weighing options
- Primed labels
- Queued
- Scoring frames
- Done
Results live at this address for 24 h.