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Autonomous University of San Luis Potosí; Kavli Institute for Theoretical Physics; NSF, (PHY-1748958); National Supercomputing Center-IPICYT, (TKII-IVGU001); CONACYT, (CF-2019-731759, FOP16-2021-01-320091)
Generically Dependent Continuant
RDF description of Parallel Brownian dynamics implementation of the Angular Averaged Ewald sums in Coulombic fluids - http://orbis.uaslp.mx/vivo/individual/scopus12140
Article
Charged colloids; Electrical double layer; Macroions; MPI; Parallel computing Brownian movement; Electrolytes; Electrostatics; Ionic liquids; Lipid bilayers; Sols; Aqueous electrolyte; Brownian Dynamics; Charged colloids; Coulombic fluids; Electrical double layers; Ewald sums; Lipid nanoparticles; Macroions; MPI; Parallel com- puting; Biomolecules
In nature, Coulombic fluids are present in many different forms, for instance, as aqueous electrolytes dissolving charged biomolecules (such as the DNA or lipid bilayers), macroion or nanoparticle solutions, molten salts, ionic liquids, plasmas, etc. One important characteristic of charged fluids is the long-range electrostatic interaction, which must be incorporated adequately in computer simulations in order to avoid artifacts. In this work, an MPI-Fortran 90 parallel implementation of Coulombic interactions using the Angular Averaged Ewald sums in Brownian dynamics is reported. This computational implementation is considerably faster than the corresponding serial version for a small to a sizable number of particles (tens of thousands). The accuracy of the parallelized Angular Averaged Ewald sums is compared regarding the Ewald sums method at the level of structural and electrostatic properties of a size- and valence-asymmetric electrolyte.
Parallel Brownian dynamics implementation of the Angular Averaged Ewald sums in Coulombic fluids
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