Once the molecule file is fully loaded the image at right will become live. At that time the "activate 3-D" icon
will disappear.
Using Commands in the Script
Window
The display at right is from the file
ethane-staggered-3-21G.log.
To follow along you can use the applet at right or download
the
file and open it in a copy of the Jmol application.
If you are using the applet at right you can return to this view by
clicking the button below.
If you use the application get to this view
by loading the file and navigating to the last frame using the
pull-down menu (Tools > Animate > Once)
or the
pop-up menu in both the application and the applet (right mouse button,
control click on a one button mouse, > Model >
select the last one, bottom
choice).
- Open
the script window. In the application use the
pull-down menu
(File > Script...) or in both the application and the applet use
the
pop-up menu (right mouse button, control click on one button mouse,
> Console). In the application a window
will open that
looks like figure 1 and in the applet the window will look like figure
2.
Figure 1: The script window as it appears in the Jmol application.
Click here to enlarge the image. |
Figure 2: The script window as it appears in the Jmol applet.
The colors are a little different in the pure javascript (JSmol) version. Click here to enlarge the image. |
- Using commands.
The script console is Jmol's command line interface.
In the application version type your command after the "$"
prompt. The command will appear red until you have typed a complete
command. In the applet type the command in the bottom part of
the window. There is no syntax checking in the applet.
Hit the <return> key to activate the command.
Try some of these commonly useful commands:
- "spin on"
will cause the molecule to start spinning.
- "spin off"
will stop the molecule from spinning.
- "moveto 0
{0 0 0} 0" will return to the default view.
- "select
carbon" will select the carbon atoms in the file.
- "select
hydrogen" will select the hydrogen atoms in the file.
- "select all"
will select all atoms in the file.
- "select none"
will deselect all the atoms.
- "color green"
will color all the selected atoms green. NOTE: you will see
nothing if you do not select some atoms first. You can pick
other
colors as well (blue, red, orange, violet, pink, purple, cyan,
magenta, indigo, yellow, gray, white, black).
- "measure
allconnected (*)(*)" will display the bond lengths for all
the bonds in the molecule.
- "set echo
top left; echo "myText"" displays the text "myText" at
the top left of the window. Position options are: top left,
top center, top right, middle left, middle center, middle right, bottom
left, bottom center, bottom right.
- "echo """
will turn off which ever echo was last set.
- "select
all; label on" will label all the atoms with their atomic
symbols and atom number.
- "select
hydrogen; label off" will turn off just the
hydrogen labels made in the previous step.
- "mo #"
where # is an integer corresponding to the index of a molecular orbital
will display that molecular orbtial. The last frame of the example file
contains mo's #1-19, try some.
- "mo color
green yellow" colors the lobes green and yellow instead of
the default.
- "mo delete"
gets rid of the mo.
- "isosurface
mySurface solvent" displays the "molecular" surface.
This surface is defined as the surface formed by rolling a
spherical solvent "probe" around the molecule at the distance of the
van der Waals radii of the atoms. By default the spherical
probe is assumed to have a radius of 1.2 Å.
You will see
nothing if you do not select any
atoms.
- "isosurface mySurface delete" will delete the surface named mySurface that was
created above.
- "isosurface mySurface off" will turn the isosurface off without deleting it.
- "isosurface mySurface on" will turn the isosurface back on.
- "isosurface
list" will list the isosurfaces you have
available.
- There are many more commands and the ones above have
additional options.
Based on template by A. Herráez as modified by J. Gutow
Using directory /Users/gutow/Desktop/Jmol Commands and Scripting
adding JmolPopIn.js
...jmolApplet0
...adding Ethane_default_view.png
copying and unzipping jsmol.zip directory into /Users/gutow/Desktop/Jmol Commands and Scripting
...copying
file:/Users/gutow/Documents/Web Pages/Jmol_Web_Page_Maker/How-To/Make a ScriptButton Page/ethane-staggered-3-21G.log
to
/Users/gutow/Desktop/Jmol Commands and Scripting/ethane-staggered-3-21G.log
...adding Ethane_default_view.spt