AMBER Archive (2008)

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

From: Adrian Roitberg (
Date: Mon Dec 15 2008 - 07:44:09 CST

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.


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 ----------------------------------------------------------------------- The AMBER Mail Reflector To post, send mail to To unsubscribe, send "unsubscribe amber" (in the *body* of the email) to