AMBER Archive (2008)

Subject: Re: Re: AMBER: Calculating the dielectrostatic constant from simulation?

From: Jeffrey (jeffry20072008_at_yahoo.cn)
Date: Mon Dec 15 2008 - 19:34:54 CST


Thanks very much, Adrian.

>Dear all,
>
>If memory serves, you can compute the dielectric constant from an MD run
>as the limit, as distance goes to infinity, of the
>overall dipole dipole correlation function.
>
>I am pretty sure one should not try this EVER for an heterogeneous
>system, or even for a single protein or nucleic acid, it just does not work.
>
>For a liquid such as water, it has been done. Just google it.
>
>Remember always, there is no real physical meaning for the dielectric
>constant for a microscopic system.
>
>Adrian
>
>
>Jeffrey wrote:
>> Dear all,
>>
>> The dielectrostatic constant is required for a new material in liquid state in our work. I'd like to know whether there is a way to obtain the constant from theoretical or computation method without experiment?
>>
>> Any suggestion is greatly appreciated.
>> Thanks very much for the time.
>>
>> Have a nice day.
>> ----
>> Jeffrey
>>
>
>--
> Dr. Adrian E. Roitberg
> Associate Professor
> Quantum Theory Project
> Department of Chemistry
>
> Senior Editor. Journal of Physical Chemistry
> American Chemical Society
>
>University of Florida PHONE 352 392-6972
>P.O. Box 118435 FAX 352 392-8722
>Gainesville, FL 32611-8435 Email adrian_at_qtp.ufl.edu
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