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 | |
MMFFAngleCalc | |
MMFFDistanceCalc | |
MMFFESCalc | |
MMFFOOPCalc | |
MMFFSBCalc | |
MMFFTorsionCalc | |
MMFFVDWCalc | |
UFFAngleCalc | |
UFFDistanceCalc | |
UFFOOPCalc | |
UFFTorsionCalc | |
UFFVDWCalc |