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EGO MMII

LMU München
Fakultät für Physik


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Impressum
(c) 2002 BMO

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


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Letzte Änderung: 2013-07-17 09:52:41