Molecular dynamics simulation study of polarizable solute solvation in water. 1. equilibrium solvent structure and solute rotational dynamics

Journal of Physical Chemistry

Volumn 100, Issue 4, 1996, Pages 1392-1405

  Bursulaya, Badry D ^a  

^a CARNEGIE MELLON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33751151322     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp952286d     Document Type: Article

References (92)

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76. In the actual numerical calculations, we employed Fourier-Laplace integral transforms rather than Laplace transforms; thus, the z variable is complex-valued. This makes the inversion procedure much more efficient. The details are as follows. Due to numerical inaccuracies, £= C' -z usually diverges for large z. To avoid this, we approximate the asymptotic behavior of Ças a Fourier-Laplace transform of a gaussian function A exp[- '/j22] with two undetermined parameters A and B. For small z, the actual Cl -z values obtained from the simulations are used. These two functions are smoothly connected at a patching point zp. Since the Fourier-Laplace transform is complex-valued, both the real and imaginary parts need to be continuous at Zp. These two conditions completely determine the two parameters A and B for a given patching point. By varying zp, we have found the optimal £that yields the best C. A similar method has been employed in refs 25 and 8b.
77. (a) This also indicates that the time-dependent friction results determined via the C, inversion are quite reliable, (b) The poor agreement for QPO is probably due to the breakdown of the point dipole approximation in eq 4.9 and the neglect of the cross correlation between the short-range and long-range interactions.
78. Considering the approximate nature of eq 4.15, moderate agreement in the dynamic behavior is not so surprising.
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