Info For Group Members

To Use Pov-Chem and Pov-Ray

In Mercury:
1)    Open your compound of interest
2)    <Save As…>
3)    Select <PDB Files (*.pdb *.ent)>
4)    <OK>
5)    Create a new folder to hold files in
6)    Either add or change the file extension of the file to be saved to .pdb
7)    Save the .pdb file in the new folder

In Pov-Chem:

1)    <File>
2)    <Read PDB>
3)    Select the newly made .pdb file
4)    <Model>
5)    <Model Type>
6)    <CPK>
7)    Orient the molecule into its final position using the mouse
8)    <File>
9)    <Write POV>
10)    Click the <Write POV> button
11)    Save .pov file to the same new folder you made which contains the .pdb

In Pov-Ray: (This may seem like a lot but its not bad at all once you’ve done it)

1)    Click the <Open> button
2)    Select the .pov file
3)    Toward the top of the code, highlight the two lines of code which start with <right> and press delete
4)    Toward the middle of the code, in the line starting with <background>, change the three zeros to ones
5)    Toward the bottom of the code, highlight the line of code which starts with <#warning “> and all lines after and press delete
6)    Under the <New>, <Open> and <Save> buttons, there is a pull down menu: select <512x384, AA 0.3>
7)    Click the <Run> button at the top
8)    If the compound is too close, go to the line of code toward the top: <#declare CameraLocation = < 0, 0, #> ;> and increase the third number in that vector by ca. 5, click <Run> again
9)    If necessary, repeat using different values until the view of the compound is acceptable
10)    Click the <Open> button
11)    Select the .ini file from the new folder you created
12)    At the end of the second line of code, add .bmp
13)    At the line of code starting with <width>, change the value to 512
14)    At the line of code starting with <height>, change the value to 384
15)    Click the <Run> button
16)    A new bitmap picture has been made in the new folder you created containing your compound