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Title: 3D RISM theory with fast reciprocal-space electrostatics

The calculation of electrostatic solute-solvent interactions in 3D RISM (“three-dimensional reference interaction site model”) integral equation theory is recast in a form that allows for a computational treatment analogous to the “particle-mesh Ewald” formalism as used for molecular simulations. In addition, relations that connect 3D RISM correlation functions and interaction potentials with thermodynamic quantities such as the chemical potential and average solute-solvent interaction energy are reformulated in a way that calculations of expensive real-space electrostatic terms on the 3D grid are completely avoided. These methodical enhancements allow for both, a significant speedup particularly for large solute systems and a smoother convergence of predicted thermodynamic quantities with respect to box size, as illustrated for several benchmark systems.
Authors:
;  [1]
  1. Physikalische Chemie III, Technische Universität Dortmund, Otto-Hahn-Str. 6, 44227 Dortmund (Germany)
Publication Date:
OSTI Identifier:
22415524
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 11; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BENCHMARKS; COMPUTERIZED SIMULATION; CONVERGENCE; CORRELATION FUNCTIONS; ELECTROSTATICS; INTEGRAL EQUATIONS; PARTICLES; POTENTIALS; SOLUTES; SOLVENTS; THREE-DIMENSIONAL CALCULATIONS; THREE-DIMENSIONAL LATTICES