**************** The 10th., Lab Seminar *****************

Date: Tue, September 12, 2006  PM 1:30-

Place: No.616 Seminar room
　　　　　　 Graduate School of Information Science

Speaker: Takuya Okamoto

Title: A new method to reconstruct three-dimensional spatial 
distribution function from radial distribution function in 
solvation structure
JCP 123, 211102 (2005)

Abstract:
 Three-dimensional spatial distribution function (SDF) of solvent is
a fundamental quantity for analysis of solvation. However, its
calculation has been very limited because long computational time
is required. We here developed a novel and robust method to 
construct approximated SDFs of solvent sites from radial
distribution functions. In this method, the expansion of SDFs in
real solid harmonics around atoms of solute leads to a linear
equation, from which SDFs are evaluated with reasonable
computational time. This method is applied to the analysis of the
solvation structure of liquid water, as an example. The successful
results clearly show that this method is very powerful to
investigate solvation structure.

**********************************************************