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Rush Python SDK

  • Guides
    • Getting Started
    • Your First rush-py Run
    • Objects & TRC Files
    • General Info and Design
    • Hardware
    • Estimating Cost & Runtime
  • Tutorials
    • Tutorial 1: EXESS CHELPG Charge Analysis
    • Tutorial 2: EXESS Single Point Energy
    • Tutorial 3: EXESS Exporting Properties
    • Tutorial 4: EXESS Geometry Optimization
    • Tutorial 5: EXESS Interaction Energy
    • Tutorial 6: EXESS QM/MM Dynamics
    • Tutorial 7: NN-xTB Energy and Forces
  • Rush Modules
    • EXESS
    • EXESS Optimization
    • EXESS QMMM
    • NN-xTB
    • Prepare
    • Auto3D
    • MMseqs2
    • Boltz
    • PBSA
  • Core API
    • Session
    • Runs
    • Object Store Utilities
    • Molecular Systems & TRCs
    • Molecule I/O & Converters

EXESS

  • Overview
  • Electronic Structure Methods
  • Running EXESS
  • Input format
  • Topologies and residues
  • Keyword reference
  • Examples
  • Outputs
  • Reference
  • Citations

NN-xTB

  • Overview | Use NN-xTB
  • Running NN-xTB
  • Citations
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  2. Core API

Core APIΒΆ

  • Session
  • Runs
  • Object Store Utilities
  • Molecular Systems & TRCs
  • Molecule I/O & Converters
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