Generalized solvent boundary potential for computer simulations
作者:
Benoı⁁t Roux,
Dmitrii Beglov,
Wonpil Im,
期刊:
AIP Conference Proceedings
(AIP Available online 1999)
卷期:
Volume 492,
issue 1
页码: 473-491
ISSN:0094-243X
年代: 1999
DOI:10.1063/1.1301543
出版商: AIP
数据来源: AIP
摘要:
Approaches to obtain statistical properties similar to those of an infinite bulk system from computer simulations of a finite cluster are reviewed. A rigorous theoretical formulation is given for the solvent boundary potential which takes the influence of the surrounding bulk into account. The solvent boundary potential is the configuration-dependent solvation free energy of an effective cluster comprising of an arbitrary solute and a finite number of explicit solvent molecules embedded inside a hard sphere of variable radius; the hard sphere does not act directly on the solute or the explicit solvent molecules and its radius varies according to the instantaneous configurations. The formulation follows from an exact separation of the multidimensional configurational Boltzmann integral in terms of the solvent molecules nearest to the solute and the remaining bulk solvent molecules. Extensions to non-spherical system are discussed. ©2000 American Institute of Physics.
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