Fitting 2 molecules.
Moilin input (XYZ) files are required
for each molecule.
In this example 2 molecules will be loaded from the Moilin Library.
Start Oscail, click File and select Ptest Moilin
Scratch
Click the Moilin icon
and when
Moilin starts click the build button
then click
Purge on the Build menu and then Molecules
Select Add.Mol and then Aromatics and Methylbenzene.
Click 
or the
right mouse button to return to the main Moilin menu.
Click 
to
start Moilin9. In Moilin9 you will need to rotate the structure.
click the build button
then
Molecules Add.Mol Aromatics and Naphthalene
To rotate the second molecule click the right
mouse button to return to the main menu and click
(move
molecule relative) and then select one of the atoms of the
naphthalene with a left click and click the right mouse.
Rotate the molecule and then click Return on the menu. To start
fitting then
Molecules then Fitting and the display should be as
shown.
Starting with the molecule on the left - left
click an atom and then a corresponding atom in the molecule on the
right. When you have selected three of more atom pairs the fitting
can be activated by a right mouse click.
Return to the main menu with a right mouse click and you can view the fitting error using Edit / GEO
Fitting Error ,SQRT((X1-X2)^2), C > C =
1.9714782E-02
Fitting Error ,SQRT((X1-X2)^2), C > C = 2.0255925E-02
Fitting Error ,SQRT((X1-X2)^2), C > C = 1.9933658E-02
Fitting Error ,SQRT((X1-X2)^2), C > C = 1.9703809E-02
Fitting Error ,SQRT((X1-X2)^2), C > C = 1.0458266E-02
Fitting Error ,SQRT((X1-X2)^2), C > C = 1.3852126E-02
Fitting Error on 6 pairs
SQRT(SUM((X1-X2)^2)/n) = 1.7728614E-02
Click to
return to Moilin.
Notice CBMN (colour by molecule
number) is selected on return from Moilin9 when fitting has been
used.
and the fitted molecules should look like the display
To fit more then 2 molecules select Multifit on the Moilin9
menu when you first go to Moil;in9.
After each molecule is fitted load another molecule and repeat the
fitting. Do not leave Moilin9 unit all fitting is finished.
In this example Toluene, ethylbenzene, naphthalene
and antracene have been fitted.