Comparison of force-field implementations
This is a table of notable computer programs implementing molecular mechanics force fields.
| Program | OPLS | AMBER | CHARMM | GAFF | MMFF | QVBMM | UFF | Comments |
|---|---|---|---|---|---|---|---|---|
| Abalone | UA | 94, 96, 99SB, 03, GS, ii, Automatic FF generator[1] | No | No | No | No | UFF-Dreiding-like field | For proteins, DNA, ligands |
| AMBER | Yes | Yes | Via chamber tool since v11 | Yes | No | No | No | |
| Ascalaph Designer | UA | 94, 99SB, 03 | No | No | No | No | No | |
| Avogadro | No | No | No | Yes | 94, 94s | No | Yes | |
| Balloon | No | No | No | No | 94 | No | No | MMFF94-like |
| BOSS | Yes | No | No | No | No | No | No | |
| CHARMM | Yes* | Yes* | Yes* | Via CHARMM-GUI[2] | Full MMFF94, but code rumored unmaintained | No | No | * in standard distribution |
| Gabedit | No | Yes | No | Yes | Yes | No | No | |
| Gaussian mm utility | No | Yes | No | No | No | No | Yes | Dreiding field available |
| GROMACS | Yes | Yes* | Yes* | Yes | No | No | No | * in standard distribution since v4.5.0 |
| MOE | AA | 89, 94, 99, also with Extended Hückel Theory | 22, 27 | No | 94(s) | No | No | |
| NAMD | Yes | Yes | Yes | Yes | No | No | No | |
| Q | Yes | Yes | Yes | No | No | No | No | For biopolymers |
| Tinker | UA, AA, AA/L | 94, 96, 98, 99 | 19, 27 | No | 94 | No | No | For proteins, organic molecules |
| Towhee | UA, AA | 86 | 19, 22, 27 | No | 94 | No | Yes | Monte Carlo |
| Yasara | No | 94, 96, 99, 03 | No | No | No | No | No | Plus custom fields for hires refinement |
See also
References
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