Article ID Journal Published Year Pages File Type
5395090 Computational and Theoretical Chemistry 2011 5 Pages PDF
Abstract
►The volume of the union of spheres was calculated by means of the numerical integration. ► Our code fills a whole molecular domain with a large number of tiny tetrahedra. ► The corrected RDFs especially in the bulk region were converged to unity. ► The solvent-exclude volume was also calculated with our method.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Evaluation of molecular radial distribution function and solvent-excluded volume with the numerical integration of the union of spheres
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