Hongyan Xiao wrote:
Dear Justin,
For sodium dodecylbenzenesulfonate(C_ 12 H_25 C_6 H_4 SO_3 Na), the
charges of S and O in S0_3^- ^ , I cannot find the suitable charge.
Forthermore, the carbon in benzene connecting the SO_3^- is setted to
be zero, I think that there may be questionable. The polarization of
SO_3 ^_ - is very large. what do you think so?
Thanks again!
Well, like I said before, QM charges may be a reasonable starting point, but you
will undoubtedly have to do some empirical fitting; that's how Gromos96
parameters are derived. A paper that may interest you regarding SDS parameters
in simulations:
Schweighofer, K.J., Essmann, U., and Berkowitz, M. (1997) J. Phys. Chem. B. 101:
3793-3799.
That work may provide you with some clues as to a starting point.
-Justin
H. Y. Xiao
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--
========================================
Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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