分子模拟Material_Studio介绍(精)

Alt +

To draw a saturated ring, click the Sketch Ring tool and select 6 member from the pull-down menu. Hover with the cursor over the C atom you want to attach the ring to and when it changes colour to turquoise click once the left mouse button.

To draw an aromatic ring, click the Sketch Ring tool and select 6 member from the pull-down menu. Hover with the cursor over the C atom you want to attach the ring to

and when it changes colour to turquoise hold down the Alt key and click once the left mouse button.

Copyright ?2008, Accelrys Software Inc. All rights reserved.

We draw a carbon atom and change it to oxygen First we draw a new C-C bond: Click the Sketch Atombutton and make sure C

is the selected element

Click on the carbon on the left of the double bond and sprout a bond. Click Esc to stop drawing.

Then click the selection tool and select the newly drawn carbon atom. Click the Modify Element button. You will find the possibility to select some elements straight away, but you also can choose the option Periodic Table.

We choose periodic table and click on the element symbol for oxygen and Ok. When you remove the highlight of the atom you previously marked by clicking somewhere in the 3D-atomistic document, you will find that the carbon atom was replaced by an oxygen atom.

Copyright ?2008, Accelrys Software Inc. All rights reserved. Let’s add some hydrogen atoms! Click the Adjust hydrogen

button!

Copyright ?2008, Accelrys Software Inc. All rights reserved.

A more reasonable geometry

The clean button give the molecule a reasonable geometry;

i.e. it corrects the angles, bond lengths, recognises that the saturated ring has a chair conformation

BUT it does not do a geometry optimisation!!

Copyright ?2008, Accelrys Software Inc. All rights reserved. Type of Files

Copyright ?2008, Accelrys Software Inc. All rights reserved.