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Comparison of force-field implementations

From Wikipedia, the free encyclopedia

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
Yasara No 94, 96, 99, 03 No No No No No Plus custom fields for hires refinement

See also

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References

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