Tutorials

Contents:

• Introductory Tutorial
  • Installation
  • Creating a workflow for molecular simulations
  • Listing workflow functions
  • Providing input files to our project.
  • Looking at the results
  • Running more simulations.
  • Pausing a project
  • Finishing a project
• MSM Tutorial
  • Prerequisites
  • Learning the method
  • Overview of the workflow
  • Settings
  • How to determine what parameters to set?
• Free Energy Tutorial
  • Prerequisites
  • Learning the method
  • Overview of the workflow
  • Settings
  • How to determine what parameters to set?
  • Example 1: Hydration Free Energy of Ethanol
  • Example 2: Binding Free Energy of Ethanol to Ethanol
• String-of-swarms method
  • Introduction
  • Prerequisites
  • Method protocol
  • Demo running
  • Parameter reference
• Module Tutorial
  • The components of a module
  • Defining the xml and the run method
  • Defining the worker plugin