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Article ID: 263 - Last Modified: September 13, 2013

Can shape screening be run from the command line on Windows?

Yes. To run programs from the command line, you need to open a command window in which the Schrödinger environment is set up. From Suite 2011 on, you can open a Schrodinger Command Prompt window from the Start menu. In earlier releases, open a SchrodingerShell window by double-clicking on its icon in the Schrodinger installation folder (usually C:\Schrodingerrelease).

The command to use is shape_screen, as of the 2013-1 release. To run this command, at the prompt type:

shape_screen -shape shape_query -screen source-to-be-screened -JOB jobname -NOCHECKPOINT

In earlier releases, the command to use is phase_shape. To run phase_shape, at the prompt, type:

phase_shape -shape shape_query -screen source-to-be-screened -JOB jobname -NO_CHECKPOINT

To see the usage and a list of options to the application, type the command on its own without any arguments, or with the -h option.

Keywords: Phase, command-line

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