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Preferential sampling near solutes in monte carlo calculations on dilute solutions

✍ Scribed by J.C. Owicki; H.A. Scheraga

Publisher: Elsevier Science
Year: 1977
Tongue: English
Weight: 278 KB
Volume: 47
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(77)85051-3

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✦ Synopsis

algorithm is described which concentrates sampling in the neighborhood of the solute molecule in cahxhtions on dilute solutions_ This improves the computational efficiency in the determination of many solution properties.

Dilute solutions can be modeled by Monte Carlo computer calculations in a system of N solvent molecules and one solute molecule, whereN= IO2 to lo3 . [I -4]_ One significant difficulty with this method, as it is usually implemented, is that the ensembleaverage quantities which reflect the influence of the solute are sampled with much less efficiency than are similar quantities in pure fluids. For example, most of the interesting properties of the solution arise primarily from solute-solvent and solvent-solvent interactions in the first solvation shell of the solute. However, most of the solvent molecules lie outside this small region. If soIvent molecules are selected for

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