Hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Approaches to Biochemistry and Beyond May 16th-20th 2022, Lausanne <a href="https://www.cecam.org/workshop-details/1030">https://www.cecam.org/workshop-details/1030</a> 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 (<a href="https://www.CP2K.org/">https://www.CP2K.org/</a>) and CPMD (<a href="_wp_link_placeholder">https://www.CPMD.org/</a>) 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 <a href="https://www.cecam.org/workshop-details/1030">https://www.cecam.org/workshop-details/1030</a> . 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 -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/f5c0acda-83c5-4c25-a738-83b6f4710533n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/f5c0acda-83c5-4c25-a738-83b6f4710533n%40googlegroups.com</a>.