Geometry Optimization of Molecules
- Select a molecule from the list in the simulation.
- Dihedral angle vs Energy plot of the selected molecule will get displayed.
- Select any point on this graph.
- Now select a large step size from the slider.
- Click on Get Next Point to get next lower point using steepest descent method.
- For the current selected angle, the orientation of the molecule will also get displayed.
- Use mouse/touch to interact with molecule, by rotating, and zooming around it.
- Perform the above mentioned steps repeatedly, by gradually reducing the step size, until minima is reached.