Course/Event Essentials
Event/Course Start
Event/Course End
Event/Course Format
Online
Live (synchronous)
Primary Event/Course URL
Training Content and Scope
Scientific Domain
Technical Domain
Level of Instruction
Beginner
Sector of the Target Audience
Research and Academia
Industry
HPC Profile of Target Audience
Application Users
Language of Instruction
Other Information
Supporting Project(s)
PRACE
Event/Course Description
Purpose of the course
The purpose of this course is to present to existing and potential users of Molecular Dynamics packages the method, the necessary steps for a successful simulation, common practices, common mistakes. The steps for a complete simulation workflow i.e. system setup up to final properties evaluation will be presented using popular software packages.
Outcomes
After the course the participants should be able to efficiently use their prefered MD application (i.e. NAMD, GROMACS, LAMMPS, CP2K), for molecular modeling and molecular dynamics simulations, how to create configuration files based on their needs, tuning the models, how to efficiently use the resources based on the simulation details, avoid common mistakes