[gmx-users] D2O

[amccarthy at iflysib.unlp.edu.ar]

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 <cdaub at vcu.edu> 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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