[CP2K-user] [CP2K:16410] CECAM School on QM/MM Approaches for Biochemistry, Lausanne, May 16th-20th 2022

[Ari Paavo Seitsonen]

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

May 16th-20th 2022, Lausanne

https://www.cecam.org/workshop-details/1030

  We are pleased to announce the fifth CECAM School "Hybrid Quantum 
Mechanics / Molecular Mechanics (QM/MM) Approaches to Biochemistry and 
Beyond", that will be organised at the EPFL in Lausanne from May 16th to 
20th, 2022.

  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 (https://www.CPMD.org/ 
<_wp_link_placeholder>) 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-details/1030 .

  The application deadline is ** March 31st, 2022. ** The selected 
candidates will be informed by one month before the School at the latest.

    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 participants are required to be in the possession of a valid 
sanitary pass of vaccination against CoViD as implied by the Swiss 
Authorities at the time of the School.


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

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