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physics.comp-ph2026
Radiation Damage Cascades in Fullerite Using Molecular Dynamics
Ethan P. Turner, Paolo Raiteri, Nigel A. Marks
Molecular dynamics is used to study radiation cascades in solid C60 under ambient conditions. Simulations are performed for Primary Knock-On Atom (PKA) energies from 0.1 to 1 keV,…
physics.comp-ph2009★ 1.9k cited
PLUMED: a portable plugin for free-energy calculations with molecular dynamics
M. Bonomi, D. Branduardi, G. Bussi +8
Here we present a program aimed at free-energy calculations in molecular systems. It consists of a series of routines that can be interfaced with the most popular classical molecul…