PURPOSE: Converts 3D Window or file containing multiple copies of the same molecule into 1 molecule with multiple conformations. Although the Structure | Animation | Create command in the DS GUI has a similar function, this script allows the user to treat the conformations as a trajectory. Therefore, the resulting molecular object can be used to run the Analyze Trajectory protocol or tools under the Analyze Trajectory toolpanel. Note, that the resulting 'trajectories' will not contain any energy values or other dynamics simulation related properties.
INSTALLATION: Save convert_molecules_to_confs.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 convert_molecules_to_confs.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.
From a MS Windows command prompt: Type
"
From a Linux command prompt: Type
"
REQUIREMENTS: A 3D window or file containing multiple molecules where each molecule is the same only with differing conformations (x, y, z coordinates).
DISCLAIMER: This custom script is compatible with Discovery Studio 2.1. 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.
EXPECTED RESULTS: When this script is executed on a active 3D window containing multiple copies of the same molecule, the hierarchy view will be modified so that only one molecule remains but it contains a
The attached .zip contains:
1. A README.txt
2. The convert_molecules_to_confs.pl DiscoveryScript
