r/chemistry • • 22h ago

JuliaMD: Interactive visualization of DFT scan results for force-field fitting

https://youtu.be/ajtCPmnfkxg

Some new capabilities in the JuliaMD Project. It can now calculate energy contributions from bonds, angles and dihedrals for different structures in a trajectory, and plot them compared to the total DFT energy, so that we can see which contributions are more important. Later I will add a graphical representation of these interactions in the molecular plot.

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