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EGO MMII
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This molecular dynamics package contains the following features: - periodic boundary conditions - Kirkwood reaction field - Fast structure adapted multipole expansion (FAMUSAMM) - QM/MM interface to density functional programm CPMD in progress: - QM/MM interface to excited states dynamics programm OM2/MRCI - Bernhard Egwolfs reaction field - polarizable force field More information on our molecular dynamics package EGO MMII soon on this page. Recent Publications on EGO: "A fast multipole method combined with a reaction field for long-range electrostatics in molecular dynamics simulations: The effects of truncation on the properties of water " G. Mathias, B. Egwolf, M. Nonella, and P. Tavan J. Chem. Phys. 118, 10847-10860 (2003) Details "A hybrid method for solutes in complex solvents: Density functional theory combined with empirical force fields" M. Eichinger, P. Tavan, J. Hutter und M. Parrinello J. Chem. Phys. 110: 10452-10467 (1999) Details "FAMUSAMM: A new algorithm for rapid evaluation of electrostatic interactions in molecular dynamics simulations" M. Eichinger, H. Grubmüller, H. Heller, P. Tavan J. Comput. Chem. 18: 1729-1749, 1997 Details "Fast version of the structure adapted multipole method -- Efficient calculation of electrostatic forces in protein dynamics" C. Niedermeier, P. Tavan Molecular Simulation 17: 57-66, 1996 Details "A structure-adapted multipole method for electrostatic interactions in protein dynamics" C. Niedermeier, P. Tavan J. Chem. Phys. 101 : 734-748, 1994 Details |