| Class | Description |
|---|---|
| AtomType | |
| Calculation | |
| Calculations | |
| CalculationsMMFF | |
| CalculationsUFF | |
| FFParam | |
| ForceField | |
| ForceFieldMMFF |
MMFF94 implementation 5/14/2012
- fully validated for atom types and charges
- reasonably well validated for energies (see below)
- TODO: add UFF for preliminary/backup calculation
|
| ForceFieldUFF |