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cond-mat.soft2024★ 2 cited
relentless: Transparent, reproducible molecular dynamics simulations for optimization
Adithya N Sreenivasan, C. Levi Petix, Zachary M. Sherman +1
relentless is an open-source Python package that enables the optimization of objective functions computed using molecular dynamics simulations. It has a high-level, extensible inte…
cond-mat.soft2024
Immersed boundary method for dynamic simulation of polarizable colloids of arbitrary shape in explicit ion electrolytes
Emily Krucker-Velasquez, James W. Swan, Zachary Sherman
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, p…