MacroModel Quick Start Guide - ISP

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Chapter 1: Getting Started1.3 Preparing for the ExercisesTo perform the exercises, you must have access to an installed version of Maestro 9.0 andMacroModel 9.7. For installation instructions, see the Installation Guide.The MacroModel installation contains the structure files used in the following exercises. In thesections below, you will create a working directory and copy these files for your use. Theinstallation also contains sample input files, which you can use to run exercises without havingto complete all of the preceding exercises.1.3.1 Creating a Working Directory and Copying FilesThe first task to be done in preparation for the tutorial is to create a working directory to keepall your input and output files.UNIX:1. Change to a directory in which you have write permission.cd mydir2. Create a directory by entering the command:mkdir -p workdir3. Copy the tutorial files into this directory:cd workdircp $SCHRODINGER/macromodel-vversion/samples/QuickTopics/*.* .Windows:1. Open the folder in which you want to create the folder that serves as your working directory.The default working directory used by Maestro is your user profile, which is usually setto C:\Documents and Settings\username. To open this folder, do the following:a. Choose Run from the Start menu.b. Enter %USERPROFILE% in the Open text box and click OK.2. Click Make a new folder under File and Folder Tasks.You can also choose Folder from the New submenu of the File menu.3. Enter a name for the folder.If you want to create a folder inside this folder, repeat steps 1 – 3.2MacroModel 9.7 Quick Start Guide
Chapter 1: Getting Started4. Open the folder that contains the tutorial files:a. Choose Run from the Start menu.b. Enter %SCHRODINGER% in the Open text box and click OK.c. Open the MacroModel-vversion folder (version is the 5-digit MacroModel versionnumber), then open the samples folder inside that folder, then the QuickTopicsfolder.5. Select all the files in the QuickTopics folder, and drag them to the folder you created inStep 3.1.3.2 Starting MaestroOnce you have created the working directory you can start Maestro.UNIX:1. Set the SCHRODINGER environment variable to the installation directory:csh/tcsh: setenv SCHRODINGER installation_pathbash/ksh: export SCHRODINGER=installation_pathThis environment variable is also required to run MacroModel jobs.2. If the current directory is not already your working directory, change to this directory.cd workdir3. Enter the command:$SCHRODINGER/maestro &The Maestro main window is displayed, and the working directory is Maestro’s currentworking directory.Windows:• Double-click the Maestro icon on the desktop.You can also use the Start menu. Maestro is in the Schrödinger submenu.MacroModel 9.7 Quick Start Guide 3
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MacroModel Quick Start Guide - ISP

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