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1. Quick guide

Please download this molecule file to follow the tutorial: propane.pdb

Step 1: Upload molecule file

In this step we will upload the propane molecule file you have saved on your computer.

You may scrool the mouse wheel to zoom. Click-and-drag to rotate the molecule. To reset the view, click the reset view button on the visualizer.

Step 2: Create coarse-grained beads

In this step we will map atoms to coarse-grained beads.

When an atom is selected, it has a yellow halo. To deselect an atom, click it again.

The beads and weight mappings are now defined. Let us now proceed to the next step.

Step 3: Adding bonds

In this step we will add bonds between coarse-grained beads.

Bonds are defined by selecting a pair of beads from the drop down menus. The bond is displayed in yellow color on the visualizer.

The two bonds are now defined. Let us now proceed to the next step.

Step 4: Adding an angle

In this step we will add an angle between the three coarse-grained beads.

Like bonds, angles are defined by selecting a triplet of beads from the drop down menus. The angle is displayed in yellow color on the visualizer.

The angle is now defined. Let us now proceed to the final step.

Step 5: The generated XML file

In this step, the XML file is generated.

The contents of the generated XML file are displayed.

This is all for this quick guide! Press next, to return to first page.



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