Force field implementation - AbsoluteAstronomy.com

This is a table of computer programs implementing molecular mechanics

Molecular mechanics

Molecular mechanics uses Newtonian mechanics to model molecular systems. The potential energy of all systems in molecular mechanics is calculated using force fields...

force fields

Force field (chemistry)

In the context of molecular modeling, a force field refers to the form and parameters of mathematical functions used to describe the potential energy of a system of particles . Force field functions and parameter sets are derived from both experimental work and high-level quantum mechanical...

	OPLS OPLS The OPLS force field was developed by Prof. William L. Jorgensen at Purdue University and later at Yale University.-Functional form:The functional form of the OPLS force field is very similar to that of AMBER:...	AMBER AMBER AMBER is a family of force fields for molecular dynamics of biomolecules originally developed by the late Peter Kollman's group at the University of California, San Francisco. AMBER is also the name for the molecular dynamics software package that simulates these force fields...	CHARMM CHARMM CHARMM is the name of a widely used set of force fields for molecular dynamics as well as the name for the molecular dynamics simulation and analysis package associated with them...	GAFF	MMFF Merck Molecular Force Field Merck Molecular Force Field is a family of force fields developed by Merck Research Laboratories. They are based on the MM3 force field. MMFF is not optimized for a single use , but tries to perform well for a wide range of organic chemistry calculations...	QVBMM	UFF	Comments
Abalone	UA	94, 96, 99SB, 03, GS, i						for proteins and DNA
AMBER AMBER AMBER is a family of force fields for molecular dynamics of biomolecules originally developed by the late Peter Kollman's group at the University of California, San Francisco. AMBER is also the name for the molecular dynamics software package that simulates these force fields...	+	+
ArgusLab		+					+	addition to Quantum Chemistry
Ascalaph Designer Ascalaph Designer Ascalaph Designer is a general purpose molecular modelling package for molecular design and simulations. It provides a graphical environment for the common programs of quantum and classical molecular modelling NWChem, Firefly, CP2K and MDynaMix...	UA	94, 99SB, 03
Balloon					94			"MMFF94-like"
BOSS BOSS (molecular mechanics) BOSS is a general-purpose molecular modeling program that performs molecular mechanics calculations, Metropolis Monte Carlo statistical mechanics simulations, and semiempirical AM1, PM3, and PDDG/PM3 quantum mechanics calculations...	+
CHARMM CHARMM CHARMM is the name of a widely used set of force fields for molecular dynamics as well as the name for the molecular dynamics simulation and analysis package associated with them...			+
chemkit	+	+			+		+
GROMACS	+	+	+	+				CHARMM and AMBER force fields are included in the standard Gromacs distribution since 4.5.0
MOE	AA	89, 94, 99	22, 27		94(s)
NAMD NAMD NAMD is a free-of-charge molecular dynamics simulation package written using the Charm++ parallel programming model, noted for its parallel efficiency and often used to simulate large systems...			+
StruMM3D (STR3DI32)						+		molecules and clusters
TINKER TINKER TINKER is a computer software application for molecular dynamics simulation with a complete and general package for molecular mechanics and molecular dynamics, with some special features for biopolymers...	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 Yasara YASARA, Yet Another Scientific Artificial Reality Application, is a molecular visualisation, modelling, and dynamics program that can be used for a series of scientific applications as is expressed by the large number of mentioning this software. The free version of YASARA is well suited for...		94,96,99,03						Plus custom force fields for hires refinement

See also