Hi Chih-Ying Lin,
besides supporting Christophers general comments, I would just add
that there actually are D2O models available in literature:
An effective pair potential for heavy water
J.Chem.Phys. (2001) v. 114, Issue 18, pp. 8064-8067.
I would also like to point you in the direction of a previous
discussion on the list addressing this same topic.
A D2O gromacs mailing lists query will produce (among others) the
following results which might be of assistance to you:
[gmx-users] Topology file for D2O
Location: http://www.gromacs.org/pipermail/gmx-users/2007-March/026569.html
Cheers,
Andrés
PS: I believe I still have the modified FF files + D2O topology
(derived from the reference) if you should need them.
Christopher Daub <[EMAIL PROTECTED]> ha escrito:
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
heavier mass.
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!
Good luck,
Chris.
On Sep 9, 2008, at 6:11 PM, Chih-Ying Lin wrote:
Hi
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
Lin
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