AMBER Archive (2005)

Subject: RE: AMBER: eedmeth=5

From: Vineet Pande (pande_vineet_at_hotmail.com)
Date: Sun Jan 23 2005 - 05:46:23 CST

Lihua-
I had the same doubt weeks back like yours...
***************************Check This*********************
the energy is the product of the charges divided
by the product of distance and dieletric. If the dielectric is rij, then
then energy is (qi*qj)/(r*r). so, the distance dependence of the interaction
energy is 1/r^2, but the dielectric itself is only 1/r.

>
>eedmeth=5: Using 1/r dielectric »» does not look like as specified in
>the page 109 of manual, a distance-dependent dielctric should be 1/r2 (?)
>rather than
>1/r...??
>

Cheers
Vineet

>From: Lihua Wang <lhw_at_broyde.nyu.edu>
>Reply-To: amber_at_scripps.edu
>To: Amber Mail Reflector <amber_at_scripps.edu>
>Subject: AMBER: eedmeth=5
>Date: Fri, 21 Jan 2005 19:20:59 -0500
>
>Dear Amber users,
>
>I was using the flag eedmeth=5 to carry out a non-periodic calculations.
>In the amber8 manual, it states that weh eedmeth=5, the distance
>dependence is 1/r2 (1 over r squared) rather than 1/r.
>
>However, in Section 4 (the Result section) of the .mdout file i obtained,
>it stated that eedmeth=5: Using 1/r dielectric.
>
>I am wondering what is actually used, 1/r2 or 1/r dielectric.
>
>Thanks for your attention.
>
>Lihua Wang
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