Expand description
§Hydrogen Bond Potentials
Specialized potentials for hydrogen bonding interactions.
§Available Types
| Type | Description | Formula |
|---|---|---|
Dreid | DREIDING 12-10 | D0 * (5*(R0/R)^12 - 6*(R0/R)^10) * cos^N(theta) |
LjCos | LJ with angular | 4*eps*((sigma/r)^12 - (sigma/r)^6) * cos^N(theta) |
Both use const generic N for compile-time optimization of the angular exponent.
§Notes
These are “explicit” H-bond potentials. Many force fields treat H-bonds implicitly through standard electrostatics and vdW.