Difference between revisions of "MD/CHARMM course at HPC2N (4 May 2017)"
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|description=Computational Chemistry - MD/CHARMM course in Umeå | |description=Computational Chemistry - MD/CHARMM course in Umeå | ||
| − | |fields=High performance computing; | + | |fields=High performance computing; CHARMM; Molecular dynamics |
|event type=Course | |event type=Course | ||
|location=Umeå | |location=Umeå | ||
Latest revision as of 08:33, 28 February 2020
| 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
