AdaptiveMD
stable
  • installation
  • Examples Notebooks
    • Example 1 - Setup
    • Example 2 - Run
      • Example 2 - The Tasks
    • Example 3 - Adaptive
    • Example 4 - Tasks
    • Example 5 - Generators
    • Example 6 - Multiple Output Types
  • Projects
  • Resources
  • Files
  • Bundles
  • Actions
  • Task
  • Engines
  • Generators
  • Scheduler Functions
  • Workers
  • The folder structure
  • Why do we need a trajectory object?
  • Execution Plans
  • LogEntry Functions
  • AdaptiveMD (adaptivemd)
AdaptiveMD
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  • Examples Notebooks »
  • Example 2 - Run
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Example 2 - Run¶

  • Example 2 - The Tasks
    • Imports
    • The Trajectory object
      • Trajectories from a pdb
    • The Task object
      • A queueing system ?
      • A not on simulation length
      • simpler function calls
    • Checking the results
    • Dealing with errors
    • What else
    • Trajectories from other trajectories
    • Model tasks
    • Pick frames automatically
    • The Worker objects
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© Copyright 2017, Jan-Hendrik Prinz, Frank Noé. Revision 186ffa09.

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