MD/CHARMM course at HPC2N (4 May 2017)

From SNIC Documentation
Jump to: navigation, search
Name MD/CHARMM course at HPC2N (4 May 2017)
Description Computational Chemistry - MD/CHARMM course in Umeå
Type of event Course
Location Umeå
Start date 2017-05-04
End date 2017-05-04

Course overview

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

Participations is free. Lunch and coffee will be provided.

Course web page and registration

For more information and registration refer to the Course webpage

Retrieved from "http://docs.snic.se/w/index.php?title=MD/CHARMM_course_at_HPC2N_(4_May_2017)&oldid=7351"