[CP2K-user] [CP2K:21994] CECAM+Psi-k School "Hybrid Quantum Mechanics / Molecular Mechanics (QM/MM) Approaches to Biochemistry and Beyond", Lausanne, March 23rd to 27th, 2026

[Ari Paavo Seitsonen (apsi)]

Dear Colleagues,

  We are pleased to announce the seventh CECAM and Psi-k School *"Hybrid 
Quantum Mechanics / Molecular Mechanics (QM/MM) Approaches to Biochemistry 
and Beyond"*, that will be organised at the EPFL in Lausanne from March 
23rd to 27th, 2026.

  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 OpenCPMD (https://github.com/OpenCPMD) 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, ML/MM)
_______________________________________________________________________________________________

  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/hybrid-quantum-mechanics-molecular-mechanics-qmmm-approaches-to-biochemistry-and-beyond-1368

  The application deadline is ***January 14th, 2026.*** 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), as this information will be used in the process of 
selecting the most adequate participants. 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-ICube
    Ari Paavo Seitsonen, École Normale Supérieure

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