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Interactive physically-based structural modeling of hydrocarbon systems

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Academic year: 2021

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Figure

Figure 1: Dependency of the Brenner potential terms on the relative motion of atoms (see Sect
Figure 3: Scheme illustrating the Brenner potential terms dependency. The appropriate data structure for incremental update is deduced from this schematic representation of the terms dependency.
Figure 4: Buckminsterfullerene in interaction with a graphite surface thanks to the fitted pairwise van der Waals term
Figure 5: The cartesian adaptive approach chooses the most active atoms as mobile par- par-ticles
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