Instructions for Use of the MacroModel Program.

Before you start, read the general documentation on the use of workstations. You will be using the Silicon graphics O2 workstation in the Perkin lab and in the main computer room, and you will need a valid user identification and password, which should have been issued to you when you first entered the department. After you log in, initiate MacroModel by moving the mouse cursor over from Applications to MacroModel and release.

After a few seconds, a mobile outline of a new window appears on the screen which has to be "placed" somewhere on the screen by moving the mouse cursor and clicking with the left hand mouse button. You will probably want to place it near the top left of the screen. Identify the terminal as 2 (3D Silicon graphics) and press the key. A number of further "windows" will appear in the screen. The largest is the molecule drawing area, and to the right of it are the main command windows. In addition, a number of menus "pop-up" in response to certain commands. The mouse buttons invoke different actions on these various windows.
  1. The left mouse button is used to select menu items, and also to "focus" a window, ie establish communication between it and the keyboard from which file names etc can be typed.
  2. The middle button is used to rotate the molecule in the drawing window. The sense of rotation is selected from the main button windows by clicking on ROT X (or Y or Z). By default, both ROT X and ROT Y are selected, and moving the mouse whilst holding down the middle button will rotate the molecule about these two axes. To reset the default, "double click" on ROT X.
  3. The right hand button is used to bring help. For example, clicking with this button on a menu item opens up the Help window, with suitable comments.
If more text than fits the size of this window is present, use the "scroll" bars and the left hand button to view the rest of the text;

One window always present is the message window. Here are reported numerical results of various calculations and other information of relevance.

The most important menus are the three shown below. You switch from one to the other by clicking with the left button on INPUT, ENRGY, or ANLYZ, and you will need to use them in that order. You will only need to use a few of the menu item, but feel free to experiment with the others!

An options menu is invoked by clicking on OPT in any of the three main menus.You can switch ie CPK models on at any time, but be aware it slows things down considerably;

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