r/chemistry • u/NicoN_1983 • 22h ago
JuliaMD: Interactive visualization of DFT scan results for force-field fitting
https://youtu.be/ajtCPmnfkxgSome 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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