Molecular Modelling Software: List of Software for Molecular Mechanics Modeling, Coot, Raptor

9781155631837: Molecular Modelling Software: List of Software for Molecular Mechanics Modeling, Coot, Raptor

Please note that the content of this book primarily consists of articles available from Wikipedia or other free sources online. Pages: 27. Chapters: Spartan, Avizo, List of software for molecular mechanics modeling, List of quantum chemistry and solid state physics software, BALL, Coot, RAPTOR, NUPACK, Molecular design software, CoNTub, Jmol, UCSF Chimera, Sirius visualization software, FoldX, Ascalaph Designer, List of nucleic acid simulation software, Simbiosys, WHAT IF software, RasMol, PyMOL, Kintech Lab, Molecular Conceptor, Visual Molecular Dynamics, DOCK, Chemical WorkBench, LigandScout, AutoDock, MacroModel, Accelrys, Khimera, Avogadro, Molecular Discovery, Extensible Computational Chemistry Environment, ESyPred3D, List of software for nanostructures modeling, Molekel, Abalone, Yasara, BOSS, EMovie, QuteMol, List of microscopy visualization systems, ICM-Browser, Cone algorithm, ViewMol3D, List of software for Monte Carlo molecular modeling, Molden, NOCH, Molecular Modelling Toolkit. Excerpt: SPARTAN is a molecular modeling and computational chemistry application from Wavefunction, Inc. It contains code for molecular mechanics, semi-empirical methods, ab initio models, density functional models, post-Hartree-Fock models, and thermochemical recipes including T1. Molecular mechanics calculations and quantum chemical calculations play an ever-increasing role in modern chemistry. Primary functions are to supply information about structures, relative stabilities and other properties of isolated molecules. Because of their inherent simplicity, molecular mechanics calculations on complex molecules are widespread throughout the chemical community. Quantum chemical calculations, including Hartree-Fock molecular orbital calculations, but especially calculations that include electron correlation, are much more time demanding. Only recently, have fast enough computers become widely available to make their application routine among mainstream chemists. Quantum chemica...

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