Unbreaking Assemblies in Molecular Simulations with Periodic Boundaries.
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DOI: 10.1021/acs.jcim.2c01574
Abstract: In molecular simulations, periodic boundary conditions are typically used to avoid surface effects occurring at the boundaries of the simulation box. A consequence of this is that molecules and assemblies may appear split over the… read more here.
Keywords: unbreaking assemblies; simulations periodic; periodic boundary; molecular simulations ... See more keywords