View source for QM/MM best practices, HPC2N, 2021-12-9

{{training event info
|description=QM/MM best practices
|fields=QM/MM; MD; High performance computing
|event type=Course
|location=Umeå
|start date=2021-12-09
|end date=2021-12-09
}}

== Course overview ==
The aim of the 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.

NOTE: The course will be online!

Time and date: 9 December 2021, 09:00-16:00.

== Course web page and registration ==
For more information and registration refer to the [https://www.hpc2n.umu.se/events/courses/2021/qm-mm course webpage]