PURPOSE: Run on the results from the Calculate Interaction Energy protocol when 'Residue Selection 2' parameter has been used. In such cases, the residue based energies are written to the Molecule tab of the Data Table. This script copies the properties to the Amino Acid tab and the corresponding Amino Acid record. This is useful if you wish to color the amino acids according to the calculated interaction energy values.

INSTALLATION: Save MoveAA_INTEtoAAProp.pl to a local directory or location accessible from the Files Explorer

USAGE:

From the DS Client: From the Files Explorer, double-click on the MoveAA_INTEtoAAProp.pl to launch the script or right-click on the file and select Open With | Script Window then launch the script using the Run command from the Scripting toolbar.

DISCLAIMER: This custom script is compatible with Discovery Studio 2.5.5 and 3.0. It is provided "as is" and is NOT supported by Accelrys nor is it warranted for any purpose whatsoever. The user assumes responsibility for any malfunctions or bugs.

REQUIREMENTS: A Molecule window or file in which there are Molecule properties corresponding to residue level interaction energies.

EXPECTED RESULTS: New properties INTE, VDW_INTE and ELECTROSTATIC_INTE in the Amino Acid Tab of the input Molecule Window. Values will be filled in only for that residues that were specified as 'Residue Selection 2'.

The attached .zip contains:
1. The MoveAA_INTEtoAAProp.pl DiscoveryScript