Build armchair carbon nanotube (CNT) structures with optional functionalization. Output format: MOL2.
- Python 3
- NumPy
- RDKit (optional, for enhanced bond perception)
python buildcnt.py [options] output.mol2| Option | Description | Default |
|---|---|---|
-n, --index |
Nanotube index n | 8 |
-l, --length |
CNT backbone length (Å) | 20.0 |
-f, --functionalization |
Type: none, oh, cooh, coo, amide |
none |
--amide-angle |
Tilt angle for amide bond axis (degrees) | 60.0 |
--no-stagger |
Disable staggered amide plane arrangement | - |
--use-rdkit |
Use RDKit for bond perception | - |
python buildcnt.py -n 8 -l 20.0 output.mol2
python buildcnt.py -n 6 -l 15.0 -f amide --amide-angle 45.0 cnt_amide.mol2
python buildcnt.py -n 8 -l 20.0 -f oh cnt_oh.mol2Freeware. You can use, modify and redistribute the source.