CECAM-MARVEL-School on QM/MM approaches for biochemistry, Lausanne, May 15-19, 2017

[Ari Paavo Seitsonen]

CECAM-MARVEL-School on QM/MM approaches for biochemistry, Lausanne, May 
15-19, 2017 


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


           May 15th-19th 2017, Lausanne (Switzerland)


            https://www.cecam.org/workshop-1477.html


    We are pleased to announce the fourth CECAM School *"Hybrid Quantum 
Mechanics / Molecular Mechanics (QM/MM) Approaches to Biochemistry and 
Beyond"* that will take place in Lausanne, from May 15th to 19th, 2017.


    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 (
http://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 (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 accomodation is covered. Further information 
can be obtained and the application for participation made at the CECAM web 
site https://www.cecam.org/workshop-1477.html


    The application deadline is ** *March 20th, 2017*. **


    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.


    The School is supported by CECAM (https://www.cecam.org/) and the Swiss 
NCCR-MARVEL Centre on Computational Design and Discovery on Novel Materials 
(http://nccr-marvel.ch/).


       Carme Rovira, University of Barcelona
       Mauro Boero, University of Strasbourg and CNRS-IPCMS
       Ari Paavo Seitsonen, Ecole Normale Supérieure
       Ursula Roethlisberg, Ecole Polytechnique Fédérale de Lausanne
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