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asyncmd 0.5.0 documentation

  • GitHub
  • PyPI
  • JOSS

The Basics

  • Installation
  • Gromacs example

User guide

  • Trajectories, TrajectoryFunctions, and value caching
  • Frame extraction and trajectory concatenation
  • Propagation of MD in segments and/or until a condition is fulfilled
  • Gromacs engines
  • Configuring asyncmd
  • Utility functions for common operations related to MD usage
  • Extending asyncmd

Community

  • Get support
  • Contributing to asyncmd

Example notebooks

  • Overview
    • GmxEngine
    • SlurmGmxEngine
    • PyTrajectoryFunctionWrapper
    • SlurmTrajectoryFunctionWrapper
    • InPartsTrajectoryPropagator
    • ConditionalTrajectoryPropagator
    • FrameExtractors
    • UmbrellaSampling
    • WeightedEnsemble
    • SlurmProcess

Module layout

  • asyncmd
    • asyncmd.config
    • asyncmd.gromacs
      • asyncmd.gromacs.mdconfig
      • asyncmd.gromacs.mdengine
      • asyncmd.gromacs.utils
    • asyncmd.mdconfig
    • asyncmd.mdengine
    • asyncmd.slurm
      • asyncmd.slurm.cluster_mediator
      • asyncmd.slurm.config
      • asyncmd.slurm.constants_and_errors
      • asyncmd.slurm.process
    • asyncmd.tools
    • asyncmd.trajectory
      • asyncmd.trajectory.convert
      • asyncmd.trajectory.functionwrapper
      • asyncmd.trajectory.propagate
      • asyncmd.trajectory.trajectory
      • asyncmd.trajectory.trajectory_cache
    • asyncmd.utils

Changelog and Indices

  • Changelog
  • Module Index
  • Index
  • Repository
  • Show source
  • Suggest edit
  • .rst

asyncmd

The asyncmd toplevel module.

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asyncmd

By Hendrik Jung

© Copyright 2022-now, Hendrik Jung.