Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
Location and interaction energy of the energy minima obtained by the improved parameter set for CHARMM additive force field (CHARMM-ff-mod).
| Approach angle |
CHARMM-ff-mod |
|
|---|---|---|
| Rmin (Å) | Eint (kcal mol−1) | |
| 0°,0° | 4.3 | −9.26 |
| 45°,0° | 5.3 | −5.72 |
| 45°,90° | 5.2 | −1.81 |
| 45°, 180° | 5.0 | −3.87 |
| 45°,270° | 5.0 | −6.17 |
| 90°,0° | 6.7 | −2.49 |
| 90°,90° | 5.8 | 1.43 |
| 90°, 180° | 5.8 | −0.85 |
| 90°,270° | 5.8 | −3.88 |
