[gmx-users] dielectric constant
s8026264
s8026264 at sepahan.iut.ac.ir
Sat Jun 14 12:45:01 CEST 2003
Dear All
I am confuse.Buecuse you suggest a value for dielectric constant of SPC when
We use reaction field or generalized reactiom field method (epsilon_r = 78 )
but I know about a paper that pepole found another value for dielectric
constant of SPC.This valus is 54.
This paper and its abs. is :
Consistent dielectric properties of the simple point charge and extended
simple point charge water models at 277 and 300 K
Paul E. Smith and Wilfred F. van Gunsteren Department of Physical Chemistry,
Swiss Federal Institute of Technology Zürich, ETH-Zentrum, 8092 Zürich,
Switzerland
(Received 14 September 1993; accepted 8 November 1993)
The dielectric constants (epsilon) of the simple point charge (SPC) and
extended simple point charge (SPC/E) models of liquid water have been
determined at 277 and 300 K using a reaction field (epsilonRF) treatment for
the long-range electrostatic interaction. Consistent dielectric constants are
obtained by using statistical mechanical perturbation theory, such that the
properties of the system correspond to epsilonRF=epsilon, and are therefore
representative of a true infinite system. The dielectric constants of SPC were
determined to be 55.8 and 54.0 at 277 and 300 K, respectively, while the
dielectric constants of SPC/E were 68.5 and 62.3 at 277 and 300 K,
respectively. The Journal of Chemical Physics is copyrighted by The American
Institute of Physics.
Sincerely yours
Mojtaba Alaei
More information about the gromacs.org_gmx-users
mailing list