Geometry optimization algorithms aim to identify low-energy structures, a process of paramount importance in computational chemistry. EasyHybrid allows the use of various methods implemented in pDynamo, including the conjugate gradient algorithm, steepest descent, L-BFGS, quasi-Newton, and FIRE.
On the main toolbar, this is the icon that represents Geometry optimizaton.
The Geometry optimizaton calculations can also be performed by accessing:
Main Menu > Simulate > Geometry Optimization
An overview of the window for Geometry optimizaton window can be seen in Figure 1.
Figure 1: The Geometry Optimization window.
In EasyHybrid, the reference system is determined by the active radiobutton in the treeview of the main window (note that each system is associated with a reference color).
Coordinates: It is the reference to the set of coordeinates; the combobox only displays objects associated with the selected system (if there is more than one frame, the last one will be used).
Log Frequence: The rathe to save the log data.
Maximum Interactions: Maximum number of interactions, default is 600.
RMS Grad. Tolerance: the RMS Gradient Tolerance,