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 |