Comparison of force-field implementations: Difference between revisions

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{{short description|None}}

This is a table of computer programs implementing [[molecular mechanics]] [[Force field (chemistry)| force fields]].

This is a table of notable computer programs implementing [[molecular mechanics]] [[Force field (chemistry)| force fields]]. <!-- Only for programs/packages with their own article. Packages without article will be removed. -->

{| class="wikitable"

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! Comments

|-

| [http://www.biomolecular-modeling.com/[Abalone/ (molecular mechanics)|Abalone]]

| {{yes|UA}}

| {{yes|94, 96, 99SB, 03, GS, iii, Automatic FF generator<ref>[http://www.biomolecular-modeling.com/FF/index.html Automatic Force Field generator]</ref>}}

| {{no}}

| {{no}}

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| {{no}}

| {{yes|UFF-[[André Dreiding|Dreiding]]-like field}}

| For [[protein]]s, [[DNA]], ligands

|-

| ACEMD

| {{yes}}

| {{yes}}

| {{yes}}

| {{yes}}

| {{no}}

| {{no}}

| {{no}}

|

|-

| [[AMBER]]

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| {{no}}

|

|-

| [http://www.arguslab.com/ ArgusLab]

| {{no}}

| {{yes}}

| {{no}}

| {{no}}

| {{no}}

| {{no}}

| {{yes}}

| Addition to [[quantum chemistry]]

|-

| [[Ascalaph Designer]]

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|

|-

| [http://users.abo.fi/mivainio/balloon/ [Balloon]]

| {{no}}

| {{no}}

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|-

| [[CHARMM]]

| {{yes}}*

| {{yes}}*

| {{yes}}*

| {{yes|Via CHARMM-GUI}}<ref>[http://www.charmm-gui.org/ CHARMM-GUI]</ref>

| {{some|Full MMFF94, but code rumored unmaintained}}

| {{no}}

| {{no}}

| * in standard distribution

| Standard distribution has CHARMM, AMBER, OPLS

|-

| [[Gabedit]]

| [http://www.chemkit.org/ chemkit]

| {{yes}}

| {{yes}}

| {{no}}

| {{no}}

| {{yes}}

| {{no}}

| {{yes}}

|

|-

| [[Gabedit]]

| {{no}}

| {{yes}}

| {{no}}

| {{no}}

| {{no}}

| {{no}}

| {{no}}

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| [[GROMACS]]

| {{yes}}

| {{yes}}*

| {{yes}}*

| {{yes}}

| {{yes}}

| {{yes}}

| {{no}}

| {{no}}

| {{no}}

| Standard distribution since v4.5.0 has CHARMM, AMBER

|-

| HyperChem

| {{yes}}

| {{yes}}

| {{some|As BIO+ implementation}}

| {{no}}

| {{no}}

| {{no}}

| {{no}}

| Standard* in standard distribution since v4.5.0 has CHARMM, AMBER

| MM+ available

|-

| [[Molecular Operating Environment|MOE]]

| [http://www.chemcomp.com/ MOE]

| {{yes|AA}}

| {{yes|89, 94, 99, also with Extended Hückel Theory}}

| {{yes|22, 27}}

| {{no}}

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|

|-

| [[Openbabel]]

| [http://www.exorga.com/ StruMM3D (STR3DI32)]

| {{no}}

| {{no}}

| {{no}}

| {{no}}

| {{yes}}

| {{no}}

| {{yes}}

| {{yes|94, 94s}}

| {{no}}

| {{yes}}

| [[Molecule]]s and clusters

|-

|-

| [[Q (software)|Q]]

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| {{yes|19, 27}}

| {{no}}

| {{noyes|94}}

| {{no}}

| {{no}}

| For [[protein]]s, [[Organic compound|organic moleculemolecules]]s

| {{no}}

| For [[protein]]s, [[organic molecule]]s

|-

| [http://towhee.sourceforge.net/ Towhee]

| {{yes|UA, AA}}

| {{yes|86}}

| {{yes|19, 22, 27}}

| {{no}}

| {{yes|94}}

| {{no}}

| {{yes}}

| [[Monte Carlo method|Monte Carlo]]

|-

| [[Yasara]]

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*[[Molecular design software]]

*[[Molecule editor]]

*[[ListComparison of software for molecular mechanics modeling]]

*[[Molecular modeling on GPU]]

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{{Reflist}}

[[Category:Force fields (chemistry)]]

[[Category:Molecular modelling]]

[[Category:Software comparisons]]