[CP2K-user] CECAM-School on QM/MM approaches for biochemistry, Lausanne, April 8-12, 2019

Ari Paavo Seitsonen ari.p.s... at gmail.com
Mon Jan 14 09:54:59 UTC 2019


*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 
  * 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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