AMBER Archive (2008)

Subject: Re: AMBER: D2O

From: Carlos Simmerling (carlos.simmerling_at_gmail.com)
Date: Tue Sep 09 2008 - 18:09:41 CDT

but for what reason? what are you trying to learn?

On Tue, Sep 9, 2008 at 3:59 PM, Chih-Ying Lin <chihying_at_usc.edu> wrote:
>
>
> 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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-- 
===================================================================
Carlos L. Simmerling, Ph.D.
Associate Professor Phone: (631) 632-1336
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