Re: eedmeth variable in AMBER7

From: David A. Case <>
Date: Tue 9 Jul 2002 08:31:59 -0700

On Tue, Jul 09, 2002, Sarangan Ravichandran wrote:

> I have been using sander_classic (AMBER6)
> to do simulated-annealing simulations
> on a non-periodic system in vacuum with
> distance-dependent dielectric(IDIEL=0).
> I am trying to move my calculations to AMBER7.
> If I understand correctly in sander,AMBER7, I should
> use eedmeth (=5) to achieve the same thing.
> But, the eedmeth variable should only be set inside
> the &EWALD namelist. if I do not want to
> use Ewald for my long-range calculations, then
> what option(s) should I choose for my simulations?

If you set ntb=0 and igb=0 you will get a non-ewald simulation. If you
then set eedmeth=5 in the &ewald namelist, you get an r-dielectric, but
it is still not Ewald.

I know it is counterintuitive to put eedmeth into the &ewald namelist
section -- that's historical. In the future, we'll add a variable with
a better name to the &cntrl namelist to do the same thing, but for now,
you need to set eedmeth in the way you specify.

..hope this helps....dac

David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |
Received on Tue Jul 09 2002 - 08:31:59 PDT
Custom Search