[AMBER] intdiel / extdiel

From: Gustavo Seabra <gustavo.seabra.gmail.com>
Date: Thu, 18 Oct 2012 15:01:02 -0300

Hi folks,

I have yet another question regarding the definition of "intdiel". I understand it is supposedly the dialectric constant "inside" the molecule, as have been discussed previously:

http://archive.ambermd.org/201007/0705.html
http://archive.ambermd.org/200211/0148.html

However, the manual says it a bit differently:
"[] the interior of the atom is assumed to be filled uniformly with a material of dielectric constant 1." (page 47),

Then when describing intdiel:
"intdiel Sets the interior dielectric constant of the molecule of interest. Default is 1.0. Other values have not been extensively tested." (page 52).

My question is about what exactly is set by intdiel. Is it the dielectric in the interior of the ATOM (as within the limits of the atomic radius) or is it the constant in the interior of the MOLECULE (for example, as within a certain radius from the COM of the molecule)?

Thanks a lot!
Gustavo Seabra.
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Received on Thu Oct 18 2012 - 11:30:04 PDT
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