Computational Chemistry - MD Simulations (CHARMM), 2017-05-04

Computational Chemistry - MD Simulations (CHARMM)

This one day course is an introduction to Computational Chemistry and MD Simulations, with half of the time dedicated to running CHARMM at HPC2N.
There will be a hands-on.

Topics:

• Short Intro to HPC2N, running a batch job
• Basics on Molecular Dynamics simulations (Force Field, Ensembles, Beyond classical MD simulations: Accelerated MD, Umbrella Sampling, Coarse Graining, Alchemical method)
• Using CHARMM at HPC2N (Setting up a simulation, Minimization, Solvation & Equilibration, Production run, Some analysis tools
• Hands-on

Participation is free. Bring your laptop for the hands-on!

The hands-on will be done on HPC2N's systems, so you will need to have an account at HPC2N (or create one when you have been added to the
course project).

Lunch and afternoon coffee will be provided.

Time and date: 4 May 2017. 10-16.

Location: HPC2N, Room MA166, MIT huset, Umeå University, Umeå, Sweden.

For more information and registration, see: https://www.hpc2n.umu.se/events/courses/md-simulations-spring2017