CECAM Tutorial on QM/MM methods, February 9-13, 2015, Lausanne (Switzerland)

Ari Paavo Seitsonen Ari.P.S... at gmail.com
Tue Dec 9 05:46:52 UTC 2014

CECAM Tutorial "Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) 
Approaches to Biochemistry and Beyond"
    February 9-13, 2015, Lausanne (Switzerland)

    We are pleased to announce the third CECAM tutorial "Hybrid Quantum 
Mechanics / Molecular Mechanics (QM/MM) Approaches to Biochemistry and 
Beyond" that will take place in Lausanne, from February 9th to 13th, 2015.

  The objective of the tutorial is to make neophytes 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 (
http://www.CP2K.org/ <http://www.CP2K.org>) and CPMD
(http://www.CPMD.org/ <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 
 * 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
 * Molecular dynamics within QM/MM
 * Advanced techniques (Combining QM/MM with TD-DFT and metadynamics)


   The tutorial is intended for a maximum of 30 participants; the 
attendants are required to have at least a basic knowledge of static 
optimisation techniques and classical/first principles molecular dynamics. 
Further information can be obtained and the application for participation 
made at the CECAM web site http://www.cecam.org/workshop-1191.html

   Please include a motivation for your participation, explanation of your 
experience and names and contact information of possible
references (supervisor etc).

   The application deadline is *Friday January 11th, 2015*.

   - Carme Rovira *(University of Barcelona, Spain)*
   - Ursula Roethlisberger *(Swiss Federal Institute of Technology 
   Lausanne, Switzerland)*
   - Mauro Boero *(University of Strasbourg and CNRS Strasbourg, France*
   - Ari Paavo Seitsonen *(Ecole Normale Supérieure, France)*
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