Plotting Conformer / Trajectory Energies

General Discussion
1

Several people have asked about a plot for relative energies, etc.

Here’s an example for an NEB trajectory.

RelativeEnergyPlot
RelativeEnergyPlot1424×1080 127 KB

My idea is that this “Plot Conformers…” dialog would allow you to switch between RMSD or relative energies. It would also offer a “Scale Energies” to convert from Hartree, eV, etc. to kcal/mol as needed. (In this case, the relative energies were in Hartree.)

And you can click on the plot to switch conformers.

Other ideas or suggestions?

2 Likes
2

And related - what are other properties to track (e.g., forces / gradients, velocities, etc.)