AMBER Archive (2008)

Subject: Re: AMBER: D2O

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Tue Sep 09 2008 - 13:08:37 CDT

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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