Comparison of software for molecular mechanics modeling
Short list of molecular mechanics programs
Min - Optimization,
MD - Molecular Dynamics,
MC - Monte Carlo,
QM - Quantum mechanics.
Y - Yes.
I - Has interface.
| View
3D |
Model
Builder |
Min | MD | MC | QM | Comments | |
|---|---|---|---|---|---|---|---|
| AGM Build | Y | Y | Model building with charges and MM atom types | ||||
| Amber | Y | Y | Y | ||||
| BOSS | Y | Y | Y | OPLS | |||
| CHARMM | Y | ||||||
| Chimera | Y | Beautiful viewer | |||||
| LAMMPS | Y | Has potentials for soft and solid-state materials and coarse-grain systems | |||||
| GROMACS | Y | High performance MD | |||||
| MCCCS Towhee | Y | Originally designed for the prediction of fluid phase equilibria | |||||
| MDynaMix | Y | Parallel MD | |||||
| MOE | Y | Y | Y | Y | I | Molecular Operating Environment | |
| NAB | Y | Generation of Models for "Unusual" DNA and RNA | |||||
| QMOL | Y | Protein viewer | |||||
| RasMol | Y | Fast viewer | |||||
| Raster3D | Y | High quality raster images | |||||
| TINKER | I | Y | Y | Y | Y | I | Software Tools for Molecular Design |
| VMD + NAMD | Y | Y | Y | Fast, parallel MD | |||
| YASARA | Y | Y | Y | Y | Molecular-graphics, -modeling and -simulation program |