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xBFreE is a tool for Binding Free Energy calculations.

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xBFreE Documentation

xBFreE

Home
Getting started
Getting started
MMPBSA
MMPBSA
- xBFreE vs other programs
- How it works
- Command-line
- Running MMPBSA calculations
- The input file
  The input file
  - Name List
    Name List
    
    General
    
    GB
    
    GBNSR6
    
    PB
    
    3D-RISM
    
    Decomposition
    
    Alanine Scanning
    
    Nmodes
- PBRadii
- The output file
Examples
Examples
- gmx_MMPBSA_test
- Systems
  Systems
  - Protein-protein
  - Protein-ligand
- Analysis
  Analysis
  - Single Trajectory Protocol
  - Multiple Trajectory Protocol
  - BFE calculations
    
    BFE calculations
    
    BFE calculation with GB
    
    BFE calculation with GBNSR6
    
    BFE calculation with Linear PB
    
    BFE calculation with NonLinear PB
    
    BFE calculation with 3D-RISM
  - Alanine scanning
  - Decomposition analysis
  - Entropy calculations
    
    Entropy calculations
    
    Interaction Entropy
    
    nmode Entropy
    
    C2 Entropy calculations
  - Stability calculations
  - QM/MMGBSA
  - Correlation
More Info
More Info
- Help
  Help
- Info
  Info
- Support
Cite xBFreE

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