After you have installed Discovery Studio, you may want to change the installation choices you made during the installation procedure. For example, you might wish to install a different combination of application areas or to add a client or server to an installation that is lacking either of those features. When you run the Modify wizard, new application areas can be specified, including features already installed. Any previously installed application areas is removed unless selected again.
To modify your installed configuration, refer to the appropriate section below for instructions:
To modify a Discovery Studio installation on a Windows system
Note. You must have Administrator privileges to modify the installation on Windows systems. Also, to modify the installation, the distribution media is required (or an exact image of it). Without the distribution media, the only choice available from the Add/Remove Programs Control Panel is Remove.
Modifying Discovery Studio may require that your machine be restarted. To ensure that you do not lose any valuable information, we recommend that you close all other Windows applications, and disable antivirus software.
Close Discovery Studio.
Insert the Discovery Studio installation media into the drive. If
AutoPlay is enabled then the Discovery Studio installation program
starts automatically. If the Discovery Studio Setup program does not
start automatically, or you have AutoPlay switched off, then browse
to your drive and double-click Autorun.exe to start up
the program.
The Accelrys Discovery Studio 1.6 dialog displays. Choose the Install Discovery Studio option to begin installation.
When the Welcome screen appears, click the Next button.
On the Program Maintenance screen, choose Modify as the desired action. Click the Next button.
Specify whether to install the Client Application or the Server Application or both. Note that these choices affect which screens you see as you complete this installation.
If you choose Client Application, the Visualizer Pro option is automatically selected. Visualizer Pro is a required category for all Client Application installations. Visualizer Pro provides the high-quality visualization features for researchers in the life sciences who seek to explore chemical and biological information in 3D. It allows you to construct, view, and analyze complex models, to access multiple views on data, for information rich analysis, and to open files from a wide variety of modeling and sequence analysis applications.
Under Client Application, select the subsets of features you would like installed and available for use. The application areas you can select include:
Protein Modeling
This category provides methods for matching sequences to protein structure templates, PDB searching, aligning sequences, templates or structures, and generating or analyzing 3D structures. It also allows you to study the energetic, dynamic, and electrostatic properties of a protein or protein complexes. Some of the methods are CHARMm, BLAST, MODELER, Align123, Align2D, and Profiles-3D.
Computational Chemistry
This category allows you to explore potential binding modes of novel ligands via docking and scoring: extend docking with in situ minimization, scoring, and scoring to virtually screen libraries of compounds for potential hits; and generate, find, and optimize fragment ligands with de novo design tools. Some of the methods include Ludi, LigandFit, DockScore, Gold Docking, and Docking Refinement.
Note. Features that are not installed will be unavailable when working in Discovery Studio. You can run the installer again to modify these choices if you want to change this selection of feature categories at a later time. Clearing the selection of a previously installed feature during the modification of an existing installation will uninstall that feature.
Click the Next button.
If a system restart is required, you are prompted at the end of the process.
To modify a Discovery Studio installation on a Linux system
Note. The Discovery Studio Modify wizard must be run from the distribution media or from any reproduction of the media as long as the media file structure is preserved.
Modifying an installation repeats the installation procedure. This allows you to select Client Application or Server Application (in step 7), for example, when previously only one of these options was installed.
Modifying Discovery Studio may require that your machine be restarted. To ensure that you do not lose any valuable information, we recommend that you close all other Windows applications, and disable antivirus software.
Close Discovery Studio.
Log into the account which was originally used to install Discovery Studio.
Mount the Discovery Studio 1.6 media.
Change directories to where the Discovery Studio 1.6 media is mounted.
For example, this typically might be
/mnt/cdrom or /media/dvd:
> cd /mnt/cdrom
Get a directory listing and look for the script ds_setup_linux.sh.
> ls
Run the ds_setup_linux.sh script.
> ./ds_setup_linux.sh
Note. The
-silent flag is not supported.
When the Welcome screen appears, click the Next button.
On the next screen, enter names for the User and Organization. Click the Next button.
Specify whether to install the Client Application or the Server Application or both. Note that these choices affect which screens you see as you complete this installation.
If you choose Client Application, the Visualizer Pro option is automatically selected. Visualizer Pro is a required category for all Client Application installations. Visualizer Pro provides the high-quality visualization features for researchers in the life sciences who seek to explore chemical and biological information in 3D. It allows you to construct, view, and analyze complex models, to access multiple views on data, for information rich analysis, and to open files from a wide variety of modeling and sequence analysis applications.
Under Client Application, select the subsets of features you would like installed and available for use. The application areas you can select include:
Protein Modeling
This category provides methods for matching sequences to protein structure templates, PDB searching, aligning sequences, templates or structures, and generating or analyzing 3D structures. It also allows you to study the energetic, dynamic, and electrostatic properties of a protein or protein complexes. Some of the methods are CHARMm, BLAST, MODELER, Align123, Align2D, and Profiles-3D.
Computational Chemistry
This category allows you to explore potential binding modes of novel ligands via docking and scoring: extend docking with in situ minimization, scoring, and scoring to virtually screen libraries of compounds for potential hits; generate, find, and optimize fragment ligands with de novo design tools. Some of the methods include Ludi, LigandFit, and DockScore.
Note. Features that are not installed will be unavailable when working in Discovery Studio. You can run the installer again to add features during a modify installation; however, if you want to remove previously installed features, you must run the uninstaller.
Click the Next button.
On the next screen, you are prompted to specify the location for the installation. This location should be the previously installed Discovery Studio location. When the correct location is entered in the Directory Name field, click the Next button.
When installing a server, accept the defaults or enter new values for the HTTP and HTTPS ports used by Pipeline Pilot for running Apache. Note that these ports must not be in use by other services. Click the Next button.
The next screen summarizes your installation choices. If you want to make any changes, use the Back button. To complete the installation, click the Install button.
Note. This step takes several minutes to complete before the Welcome screen displays.
After several minutes, the Welcome screen for the Accelrys License Pack installer is shown. This installer checks the status of your current Accelrys License Pack, if available, and installs or updates it for use with Discovery Studio. After the License Pack installer has completed, the License Administrator starts.
Follow the prompts or click the Cancel button to exit from the configuration wizard. See Installing Accelrys License Pack if you need details of License Pack installation and configuration.
Note. The location of the Accelrys License Pack must be specified with an absolute path. This path must be valid for any other networked machines where you plan to install Discovery Studio.
Once the License Administrator completes, a screen confirms the installation of Discovery Studio.
Click the "x" icon in the upper right corner to close the panel.
Installing Discovery Studio
General system requirements and recommendations
Finding Windows system information
Installing Discovery Studio on Linux
systems
Installing Discovery Studio on Windows
systems
Installing Accelrys License Pack
Removing Discovery Studio
Troubleshooting