AMBER Archive (2008)

Subject: Re: AMBER: D2O

From: Chih-Ying Lin (chihying_at_usc.edu)
Date: Tue Sep 09 2008 - 14:59:13 CDT

solute embeded in the D2O solution, instead of H2O solution
what is the suggestion for this?

----- Original Message -----
From: Carlos Simmerling <carlos.simmerling_at_gmail.com>
Date: Tuesday, September 9, 2008 11:21 am
Subject: Re: AMBER: D2O
To: amber_at_scripps.edu

> it's important to first clarify to yourself and us what properties of
> D2O you are trying to reproduce, as compared to H2O. for example, are
> you looking at H/D exchange rates in NMR, or perhaps enzymatic KIE, or
> something else? each of these would require a different approach (if
> they are even tractable at all)
>
> On Tue, Sep 9, 2008 at 1:00 PM, Chih-Ying Lin <chihying_at_usc.edu>
> wrote:>
> >
> > Hi
> > Does amber support D2O simulation?
> > What is the difference between H2O simulation and D2O simulation?
> >
> > And, how about the force field paramters of D2O?
> >
> > How to simulate the D2O system instead of H2O?
> >
> > Thank you
> > Lin
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