Calculate Theoretical Difference Maps

This script creates a theoretical difference density map from two PDB files, a ground state and an excited state.

USAGE

• Edit variables:

  • Put correct paths into: inputDirectory and nameOfGroundState.
  • Modify variables groundStatePDB and nameOfGroundState to your own ground state.

• Execute:

  • Option 1:

    
    chmod +x calculateTheoreticalDifferenceMaps.sh
    ./calculateTheoreticalDifferenceMaps.sh
    

  • Option 2:

    
    sh calculateTheoreticalDifferenceMaps.sh
    

 

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Written by Adams Vallejos