[gmx-users] D2O

Christopher Daub 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  
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,

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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