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Comparison of force-field implementations

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This is a table of computer programs implementing molecular mechanics force fields.

OPLS AMBER CHARMM GAFF MMFF QVBMM UFF GROMOS Comments
Abalone UA 94, 96, 99SB, 03, GS, i (+)[1] for proteins and DNA
ACEMD + + + +
AMBER + + +[2] +
ArgusLab + + addition to Quantum Chemistry
Ascalaph Designer UA 94, 99SB, 03
Avogadro + 94, 94s +
Balloon 94 "MMFF94-like"
BOSS +
CHARMM + + + +[3] ~[4] CHARMM, AMBER and OPLS force fields are included in the standard CHARMM distribution
chemkit + + + +
Gabedit +
Gaussian mm utility + + DREIDING force field is also available
GROMACS + + + + CHARMM and AMBER force fields are included in the standard Gromacs distribution since 4.5.0
HyperChem + + (+)[5] MM+ is also available
MOE AA 89, 94, 99 22, 27 94(s)
NAMD + + + +
StruMM3D (STR3DI32) + molecules and clusters
Q + + + for biopolymers
TINKER UA, AA, AA/L 94, 96, 98, 99 19, 27 for proteins and organic molecules
Towhee UA, AA 86 19, 22, 27 94 + Monte Carlo
Yasara 94,96,99,03 Plus custom force fields for hires refinement

See also

References

  1. ^ UFF/DREIDING like force field
  2. ^ CHARMM force field via "chamber" tool since v11
  3. ^ Through CHARMM-GUI
  4. ^ Full MMFF94 implementation within CHARMM but code is rumored to have fallen in disrepair
  5. ^ as BIO+ implementation
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