The Journal of chemical physics
Visualizing the energy landscape for a molecular dynamics trajectory.
Vilmos Neuman, Patryk A Wesołowski, Krzysztof K Bojarski, Diksha Dewan, Moritz Schäffler, Pamela Smardz, David J Wales
Published: 202610.1063/5.0310206
Abstract
We introduce an open-source program that converts molecular dynamics trajectories into disconnectivity graphs, providing a concise and interpretable visualization of the energy landscape that has been traversed. Our approach applies Savitzky-Golay sm…
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