Course: QM/MM - best practices, 2021-12-09

Course: QM/MM - best practices

The aim of this ONLINE course is to give an intro to classical Molecular Dynamics (MD) simulations and the combined Quantum Mechanical and Molecular Mechanics (QM/MM) simulations. We will start from scratch by setting a MD simulation, in the first half-day of the course, and then use this system to setup a QM/MM simulation. Regarding the software, we will use VMD, NAMD, ORCA, and GAUSSIAN for the full QM/MM protocol. We will also provide users with a set of best practices to improve the performance of their simulations.

This course will be one-day. It will have lectures interspersed with live-demo sessions where you get to try out what the instructor shows.

Participation is free and open to all users from the SNIC HPC centres and academics throughout the Nordic region. 

Instructor: Pedro Ojeda May
Time and date: 9 December 2021, 09:00-16:00.
Location: ONLINE (Zoom).

Deadline for registration: 1 December 2021

More information and registration: https://www.hpc2n.umu.se/events/courses/2021/qm-mm