Molecular Dynamics (MD) simulates the time-dependent interaction of molecules at the microscopic level, using either a classical force field approach or ab-initio methods. With the recent increase in computer performance, molecular dynamics research has become increasingly applied in a wide range of application areas, including chemistry, biology and materials science.
At EPFL, MD research is undertaken using different approaches and various software packages. Fundamental studies investigate the development of advanced techniques and an evaluation of their accuracy. A wide range of specific applications areas are addressed, such as chemical reactions and photoactive systems in gas phase and in solution, disordered materials and oxide-semiconductor interfaces, the biophysical and biochemical properties of bacterial and viral systems, and tailored material design.
Specific laboratories involved in MD research include:
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CECAM – European Centre of Atomic and Molecular Computations (Prof. Wanda Andreoni)
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CPNMC – Chair of Computational Condensed Matter Physics (Prof. Alfonso Baldereschi)
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CSEA – Chair of Atomic Scale Simulation (Prof. Alfredo Pasquarello)
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LBM – Laboratory for Biomolecular Modeling (Prof. Matteo Dal Peraro)
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LCBC – Laboratory of Computational Chemistry and Biochemistry (Prof. Ursula Röthlisberger)
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LCPT – Laboratory of Theoretical Physical Chemistry (Prof. Jiri Vanicek)
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LCVM – Laboratory for Computation and Visualization in Mathematics and Mechanics (Prof. John Maddocks)
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LMM – Laboratory of Mechanical Metallurgy / PSI – Paul Scherrer Institut (Prof. Andreas Mortensen and Prof. Helena Van Swygenhoven)
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LSMS – Computational Solid Mechanics Laboratory (Prof. Jean-François Molinari)
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THEOS – Laboratory of Theory and Simulation of Materials (site under construction) (Prof. Nicola Marzari)