Publications
A Hybrid Method for Solutes in Complex Solvents: Density Functional Theory Combined with Empirical Force Fields M. Eichinger, P. Tavan, J. Hutter and M. Parrinello | |
Abstract | Download: PDF (494 kB) |
FAMUSAMM: A New Algorithm for Rapid Evaluation of Electrostatic Interactions in Molecular Dynamics Simulations M. Eichinger, H. Grubmüller, H. Heller and P. Tavan | |
Abstract | Download: PDF (433 kB) |
Berechnung molekularer Eigenschaften in komplexer Lösungsmittelumgebung: Dichtefunktionaltheorie kombiniert mit einem Molekularmechanik-Kraftfeld M. Eichinger, Dissertation, 1999 | |
Inhalt & Zusammenfassung | Download: PDF (7.46 MB) |
Paralleler schneller Multipolalgorithmus mit Mehrschrittverfahren für Molekulardynamiksimulationen M. Eichinger, Diplomarbeit, 1995 | |
Inhalt & Zusammenfassung | Download: PostScript (666 kB) |
EGO - An Efficient Molecular Dynamics Program and its Application to Protein Dynamics Simulations M. Eichinger, H. Heller and H. Grubmüller | |
EGO-Homepage | Download: PostScript (7.86 MB) |
Conformational Dynamics Simulations of Proteins M. Eichinger, B. Heymann, H. Heller, H. Grubmüller and P. Tavan | |
Online-Version | Download: PostScript (6.86 MB) |
Structures and vibrational frequencies of the quinones in Rb. Sphaeroides derived by a combined density functional / molecular mechanics approach M. Nonella, G. Mathias, M. Eichinger, and P. Tavan Corresponding author: Marco Nonella | |
Influence of the Heme Pocket Conformation on the Structure and Vibrations of the Fe-CO Bond in Myoglobin. A QM/MM Density Functional Study C. Rovira, B. Schulze, M. Eichinger, J.D. Evanseck and M. Parrinello Corresponding author: Carme Rovira | |
User Manual for EGO_VIII - Release 2.0 M. Eichinger, H. Grubmüller and H. Heller | |
Fast Molecular Dynamics Simulation on a Parsytec PowerXplorer System M. Eichinger, H. Grubmüller, H. Heller and P. Tavan Download: PostScript (212 kB) |
Key words: Publications, Software Development, programming, C/C++ Dipl.-Phys., Diplom-Physiker, Dr. rer. nat., scientist, Dissertation, PhD Thesis, Paper, Parallel computer, quantum mechanics, molecular mechanics, Vector computer, distributed computing, UNIX, IBM SP2, Fujitsu VPP700, Cray T3D, molecular dynamics simulations, computer simulations, EGO, combination, hybrid modells, MM/QM, QM/MM, SPLAM, link atom methods, structure adapted fast multipol methods, FMM, infrared vibrational spektrum