QM/MM best practices, HPC2N, 2021-12-9

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Name QM/MM best practices, HPC2N, 2021-12-9
Description QM/MM best practices
Type of event 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 course webpage