PURPOSE: Calculate the RMSD between amino acid residues in proteins.  The script assumes that the residues are selected and that the same number of residues are selected in each protein molecule. The script will calculate the RMSDs between the first selected residue in each protein, then the RMSDs between the second selected residue in each protein and so on. The average RMSD is also reported for each residue set. Useful for analyzing homology models against templates and different models.

INSTALLATION: Save rmsd_residues_in_proteins.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 rmsd_residues_in_proteins.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: An open Molecule Window in which amino acid residues have been selected in at least 2 proteins

EXPECTED RESULTS: RMSD values and average RMSD values are reported in the Output View of the Script Window

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