Software for molecular mechanics modeling

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Software for molecular mechanics modeling

Short list of molecular mechanics programs

Min - Optimization,
MD - Molecular Dynamics,
MC - Monte Carlo,
QM - Quantum mechanics.
HA - Hardware accelerated.

Y - Yes.

I - Has interface.

	View 3D	Model Builder	Min	MD	MC	QM	HA	Comments	License
	Y	Y						Model building with charges and MM atom types	FreeFree software Free software, as defined by the Free Software Foundation, is software which can be used, copied, studied, modified and redi...
AMBERAmber Amber is a fossil resin much used for the manufacture of ornamental objects....		Y	Y	Y
	Y	Y		Y		I	Y	Molecular building (DNA, proteins, hydrocarbons, nanotubes). Molecular dynamics. GPU acceleration.
			Y		Y	Y		OPLS
CHARMMCHARMM CHARMM is a force field for molecular dynamics as well as the name for the molecular dynamics simulation package associated ...		Y	Y	Y	Y	I
	Y	Y	Y					Fast 2-D graphical molecule builder and 3-D viewer. Contains simplified CHARMM for fast stable inaccurate optimization of single molecules up to 1000 atoms
GROMACSGROMACS Overview GROMACS is a molecular dynamics simulation package developed in the University of Groningen....				Y			?	High performance MD
GROMOSGROMOS Summary GROMOS is a force field for molecular dynamics developed at the University of Groningen and the ETH Zurich....			Y	Y				Geared towards biomolecules
				Y				Has potentials for soft and solid-state materials and coarse-grain systems
					Y			Originally designed for the prediction of fluid phase equilibria
				Y				Parallel MD
	Y	Y	Y	Y		I		Molecular Operating Environment
				Y				Parallel, only pair-potentials, Cell listsCell lists Cell lists are a tool for finding all atom pairs within a given cut-off distance of each other in Molecular dynamics simula... , modified Beeman's algorithmBeeman's algorithm Beeman's algorithm is a method for numerically integrating ordinary differential equations, generally position and velocity,...
		Y						Generation of Models for "Unusual" DNA and RNA
		Y						Builds complex initial configurations for Molecular Dynamics
		Y	Y	Y	Y			Helix, loop, and side chain optimization. Fast energy minimization.
	Y							Protein viewer
	Y							Fast viewer
	Y							High quality raster images
TINKERTinker Tinker may mean:* Tinker, the profession of metalsmith; also a historically pejorative nickname for an Irish Traveller....	I	Y	Y	Y	Y	I		Software Tools for Molecular Design
UCSF_ChimeraUCSF Chimera UCSF Chimera or is an interactive molecular graphics program developed by the University of California, San Francisco....	Y							Visually appealing viewer
	Y	Y		Y			?	Fast, parallel MD
	Y	Y	I	I	I			Visualizer for MD. Interface to GROMACS.
	Y	Y						open project management for nanostructures
	Y	Y		Y		Y		Molecular-graphics, -modeling and -simulation program
	Y	Y	Y					Drug design suite

Software for molecular mechanics modeling

Short list of molecular mechanics programs

See also