molecular dynamics

Reaction

On the main toolbar, this is the icon that represents Reaction Coordinate Scans (either in one or two dimensions).

In EasyHybrid, the reaction coordinate scans can also be performed by accessing:

Main Menu > Simulate > XXX

An overview of the window for calculating Reaction coordinate scan can be seen in Figure 1.

If the

Figure 1: ries.

After defining which atoms will be part of the reaction coordinate, the user must also define:

Step Size: It represents the increment of distance, measured in angstroms, that will be applied during the propagation of the reaction coordinate.

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