Ensemble Analyzer Documentation

Scientific Background

• Theoretical Background
  • 1. Conformational Pruning Strategy
  • 2. Invariant Clustering Algorithm
  • 3. Thermochemistry: The qRRHO Approximation
  • 4. Boltzmann Weighting and Spectra

User Guide

• Installation and Setup
  • Prerequisites
  • 1. Python Environment Setup
  • 2. External QM software
  • 3. Verification
• Analysis Workflow
  • 1. Input & Initialization
  • 2. The Refinement Loop
  • 3. Finalization & Output
• CLI Tools Reference
  • 1. Installation Check (enan_check)
  • 2. Protocol Wizard (enan_protocol_wizard)
  • 3. Spectra Regrapher (enan_regraph)
  • 4. Average Energy Analyzer (enan_get_energies)
  • 5. Graph Editor (enan_graph_editor)
• Protocol Configuration Guide
  • Core Computational Keywords
  • Advanced Calculation Control
  • Refinement & Pruning Settings
• CLI Tools Reference
  • Input & Flow Control
  • Spectral Analysis (Graphing)
  • Utilities

Tutorial and Examples

• Quickstart
  • Prerequisites
  • Step 1: Verify Setup
  • Step 2: define the protocol
  • Step 3: Run the program
  • Step 4 Check Result
• Example 1: Multi-Level Ensemble Refinement
• Example 2: VCD and ECD Spectra Simulation
• Example 3: Singlet-Triplet Energy Gap (ΔE S→T)
• Example 4: Transition State Ensemble Refinement

API Reference

• API Reference
  • Core & Execution
  • Data Structures
  • Workflow Managers
  • Protocol Configuration
  • Quantum Chemistry Drivers
  • Algorithms & Physics
  • Input/Output & Utilities
  • Logging System
  • CLI Tools

Indices and tables

• Index

• Module Index