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CECAM-School on QM/MM approaches for biochemistr ... (No replies)

7 days ago
ari.p.seitsonen 7 days ago

Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Approaches to Biochemistry and Beyond

April 8th-12th 2019, Lausanne (Switzerland)


    We are pleased to announce the fifth CECAM School "Hybrid Quantum Mechanics / Molecular Mechanics (QM/MM) Approaches to Biochemistry and Beyond", that will take place at the EPFL in Lausanne, from April 8th to 12th, 2019.

    The objective of the tutorial is to make the students familiar with QM/MM interfaces, that are nowadays generally part of major computer codes but that are still often regarded as (and used as) mysterious objects. Attendants of the present tutorial will be instructed to select a specific QM/MM set-up depending on the particular system and specific problem they want to study. The tutorial consists of lectures in the mornings and computer exercises in the afternoon; we shall use the CP2K (https://www.CP2K.org/) and CPMD (http://www.CPMD.org/) codes in the exercise sessions.


Specific topics being covered:

  * How to set-up a QM/MM system
  * From pristine crystallographic coordinates to the setup for dynamical simulations
  * Practical aspects of QM/MM simulations (QM size, classical equilibration, QM-MM border)
  * QM/MM Hamiltonian and calculation of forces
  * Interactions between the QM and MM subsystems and how to treat them
  * Molecular dynamics within QM/MM
  * Enhanced sampling methods
  * Advanced techniques (Eg combining QM/MM with TD-DFT)

    The number of attendees to the School is limited. The applicants are required to have at least a basic knowledge of static optimisation techniques and classical or first principles molecular dynamics. There is no participation fee, and the accommodation is covered. Further information can be obtained and the application for participation made at the CECAM web site https://www.cecam.org/workshop-1716.html

    The application deadline is ** February 5th, 2019. **

    Please include a motivation for your participation, explanation of your experience and names and contact information of possible referees (supervisor etc). You have a chance to present your activities in a flash presentation and a poster during the School.


       Carme Rovira, University of Barcelona
       Pablo Campomanes, University of Fribourg
       Mauro Boero, University of Strasbourg and CNRS-IPCMS
       Ari Paavo Seitsonen, Ecole Normale Supérieure

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Ab initio (from electronic structure) calculation of complex processes in materials