MD Course at HPC2N, Umeå, June 2016

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Name MD Course at HPC2N, Umeå, June 2016
Description Computational Chemistry - MD Simulations in Umeå
Type of event Course
Location Umeå
Start date 2016-06-20
End date 2016-06-20

Course overview

This one day course is an introduction to Computational Chemistry and MD Simulations, with half of the time dedicated to running GROMACS at HPC2N. There will be a hands-on. Bring your own protein/system if you have it, and want help with running it.

Topics

  • Basics on Molecular Dynamics simulations
    • Force Field
    • Ensembles
    • Beyond classical MD simulations: Accelerated MD, Umbrella Sampling, Coarse Graining, Alchemical method
  • Overview of the HPC2N systems
  • Using GROMACS at HPC2N
    • Setting up a simulation
    • Minimization
    • Solvation & Equilibration
    • Production run
    • Some analysis tools
  • Using GROMACS/Visualization tools (VMD) at HPC2N

Participations is free. Lunch and coffee will be provided.

Course web page and registration

For more information and registration refer to the Course webpage

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