This is a table of notable computer programs implementing molecular mechanics force fields.
More information Program, OPLS ...
| 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 |
|
| Openbabel |
No |
Yes |
No |
Yes |
94, 94s |
No |
Yes |
|
| 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 |
| Yasara |
No |
94, 96, 99, 03 |
No |
No |
No |
No |
No |
Plus custom fields for hires refinement |
|
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