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physics.comp-ph2023★ 2 cited
Unwrapping NPT simulations to calculate diffusion coefficients
Jakob Tómas Bullerjahn, Sören von Bülow, Maziar Heidari +2
In molecular dynamics simulations in the NPT ensemble at constant pressure, the size and shape of the periodic simulation box fluctuate with time. For particle images far from the…
cond-mat.soft2023
Mechanical activation of reversible bonds by low amplitude high frequencies excitations
Maziar Heidari, Théophile Gaichies, Ludwik Leibler +1
Reversible covalent or supramolecular bonds play an important role in materials science and in biological systems. The equilibrium between open and closed bonds and the association…