cdaub at vcu.edu
Wed Sep 10 00:27:05 CEST 2008
Well, from a simulation standpoint these systems are usually regarded
as having identical structures at a classical level; the dynamics are
a bit slower due to the heavier D vs. H, but this does not affect the
solution structure. The force fields are identical except for the
However, in reality this isn't quite true... there is evidence from
neutron diffraction (see some of Alan Soper's work) that the
structures of D2O and H2O are a bit different, and this should be
reflected in slight differences in the potential model of D2O. But
you will probably have to look around and do some work yourself to
find/develop a good D2O potential, if you want to investigate the
isotope dependence. I'm pretty sure there is no well-determined,
official "literature value" for this!
On Sep 9, 2008, at 6:11 PM, Chih-Ying Lin wrote:
> I would like to simulate the solutes are embeded in D2O solution.
> Could someone explain the difference of simulating D2O solution and
> H2O solution?
> Thank you
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