期刊
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS
卷 73, 期 4, 页码 481-506出版社
INST ORGANIC CHEM AND BIOCHEM
DOI: 10.1135/cccc20080481
关键词
molecular simulation; Ewald summation; reaction field; long-range interactions; electrostatic forces
Two qualitatively different models with strong long-range electrostatic interactions, Lennard-Jones diatomics with an embedded dipole moment and TIP4P/ 2005 water, are considered in extensive Monte Carlo and molecular dynamics simulations to systematically study the differences in results caused by different treatments of the long-range electrostatic interactions. In addition to the standard Ewald summation and reaction field methods, we consider also two variants of short-range approximations. Both thermodynamic and structural properties, and both homogeneous and inhomogeneous phases are considered. It is shown that the accuracy of the short-range approximations with carefully selected parameters may be sufficient for a number of applications; however, in some cases one can encounter accuracy limits or structural or other artifacts.
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