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Description 
Deadline: 20 January 2013

Material

ADGLASS Winter School on Advanced Molecular Dynamics Simulations | (smr 2549)
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  • Monday, 18 February 2013
    • 08:00 - 09:15 Registration
      • 08:00 Registration 1h15'
    • 09:15 - 09:30 Welcome
      Location: Adriatico Guest House Giambiagi Lecture Hall
      • 09:15 Welcome 15'
        Speaker: Prof. Sandro Scandolo (ICTP)
    • 09:30 - 10:15 Fundamentals of electronic structure based materials simulations
      Location: Adriatico Guest House Giambiagi Lecture Hall
      • 09:30 Fundamentals of electronic structure based materials simulations 45'
        Speaker: Prof. Alessandro De Vita (KCL)
    • 10:15 - 10:45 Coffee break
      • 10:15 Coffee break 30'
    • 10:45 - 11:30 Fundamentals of classical Molecular Dynamics
      Location: Adriatico Guest House Giambiagi Lecture Hall
      • 10:45 Fundamentals of classical Molecular Dynamics 45'
        Speaker: Prof. Michael Allen (Warwick)
        Material: lecture notes
    • 11:30 - 12:15 Fundamentals of QM/MM simulations
      Location: Adriatico Guest House Giambiagi Lecture Hall
      • 11:30 Fundamentals of QM/MM simulations 45'
        Speaker: Dr. Paul Sherwood (Daresbury)
        Material: lecture notes
    • 12:15 - 14:00 Lunch break
      • 12:15 Lunch break 1h45'
    • 14:00 - 16:00 Practical Session with QUIPPY: QM/MM MD of fracture in Silicon (1)
      Location: Adriatico Guest House Informatics Lab.
      • 14:00 Practical Session with QUIPPY: QM/MM MD of fracture in Silicon (1) 2h0'
        Speaker: Dr. James Kermode and Dr. Gianpietro Moras
    • 16:00 - 16:15 Coffee break
      • 16:00 Coffee break 15'
    • 16:15 - 18:00 Practical Session with QUIPPY: QM/MM MD of fracture in Silicon (1)
      Location: Adriatico Guest House Informatics Lab.
      • 16:15 Practical Session with QUIPPY: QM/MM MD of fracture in Silicon (1) 1h45'
        Speaker: Dr. James Kermode and Dr. Gianpietro Moras
    • 18:45 - 19:45 Welcome reception
      Location: Adriatico Guest House Cafeteria
      • 18:45 Welcome reception 1h0'
  • Tuesday, 19 February 2013
    • 09:00 - 10:30 Embedding strategies in QM/MM simulations
      Location: Adriatico Guest House Giambiagi Lecture Hall
      • 09:00 Embedding strategies in QM/MM simulations 1h30'
        Speaker: Dr. Teodoro Laino (IBM)
    • 10:30 - 10:45 Coffee break
      • 10:30 Coffee break 15'
    • 10:45 - 12:15 Dynamical QM/MM simulations with adaptive quantum zones
      Location: Adriatico Guest House Giambiagi Lecture Hall
      • 10:45 Dynamical QM/MM simulations with adaptive quantum zones 1h30'
        Speaker: Dr. Gabor Csányi (Cambridge)
    • 12:15 - 14:00 Lunch break
      • 12:15 Lunch break 1h45'
    • 14:00 - 16:00 Practical Session with QUIPPY: QM/MM MD of fracture in Silicon (2)
      Location: Adriatico Guest House Informatics Lab.
      • 14:00 Practical Session with QUIPPY: QM/MM MD of fracture in Silicon (2) 2h0'
        Speaker: Dr. James Kermode and Dr. Gianpietro Moras
    • 16:00 - 16:15 Coffee break
      • 16:00 Coffee break 15'
    • 16:15 - 18:00 Practical Session with QUIPPY: QM/MM MD of fracture in Silicon (2)
      Location: Adriatico Guest House Informatics Lab.
      • 16:15 Practical Session with QUIPPY: QM/MM MD of fracture in Silicon (2) 1h45'
        Speaker: Dr. James Kermode and Dr. Gianpietro Moras
  • Wednesday, 20 February 2013
    • 09:00 - 10:30 Exploring the phase space: fundamentals of statistical mechanics
      Location: Adriatico Guest House Giambiagi Lecture Hall
      • 09:00 Exploring the phase space: fundamentals of statistical mechanics 1h30'
        Speaker: Dr. Lars Pastewka (Baltimore)
        Material: lecture notes
    • 10:30 - 10:45 Coffee break
      • 10:30 Coffee break 15'
    • 10:45 - 12:15 Free energy calculations with Molecular Dynamics
      Location: Adriatico Guest House Giambiagi Lecture Hall
      • 10:45 Free energy calculations with Molecular Dynamics 1h30'
        Speaker: Prof. Alessandro Laio (SISSA)
        Material: lecture notes
    • 12:15 - 14:00 Lunch break
      • 12:15 Lunch break 1h45'
    • 14:00 - 16:00 Practical Session with LAMMPS: Free energy of adsorption at solid/liquid interfaces (1)
      Location: Adriatico Guest House Informatics Lab.
      • 14:00 Practical Session with LAMMPS: Free energy of adsorption at solid/liquid interfaces (1) 2h0'
        Speaker: Dr.-Ing. Julian Schneider and Robert Meißner
    • 16:00 - 16:15 Coffee break
      • 16:00 Coffee break 15'
    • 16:15 - 18:00 Practical Session with LAMMPS: Free energy of adsorption at solid/liquid interfaces (1)
      Location: Adriatico Guest House Informatics Lab.
      • 16:15 Practical Session with LAMMPS: Free energy of adsorption at solid/liquid interfaces (1) 1h45'
        Speaker: Dr.-Ing. Julian Schneider and Robert Meißner
  • Thursday, 21 February 2013
    • 09:00 - 10:30 Phase space sampling with Metadynamics simulations
      Location: Adriatico Guest House Giambiagi Lecture Hall
      • 09:00 Phase space sampling with Metadynamics simulations 1h30'
        Speaker: Prof. Alessandro Laio (SISSA)
    • 10:30 - 10:45 Coffee break
      • 10:30 Coffee break 15'
    • 10:45 - 12:15 Phase space sampling with Replica Exchange simulations
      Location: Adriatico Guest House Giambiagi Lecture Hall
      • 10:45 Phase space sampling with Replica Exchange simulations 1h30'
        Speaker: Dr.-Ing. Julian Schneider (TUM)
        Material: lecture notes
    • 12:15 - 14:00 Lunch break
      • 12:15 Lunch break 1h45'
    • 14:00 - 16:00 Practical Session with LAMMPS: Free energy of adsorption at solid/liquid interfaces (2)
      Location: Adriatico Guest House Informatics Lab.
      • 14:00 Practical Session with LAMMPS: Free energy of adsorption at solid/liquid interfaces (2) 2h0'
        Speaker: Dr.-Ing. Julian Schneider and Robert Meißner
    • 16:00 - 16:15 Coffee break
      • 16:00 Coffee break 15'
    • 16:15 - 18:00 Practical Session with LAMMPS: Free energy of adsorption at solid/liquid interfaces (2)
      • 16:15 Practical Session with LAMMPS: Free energy of adsorption at solid/liquid interfaces (2) 1h45'
        Speaker: Dr.-Ing. Julian Schneider and Robert Meißner