Dear All,
Is it possible to have a non-ewald simulation in AMBER 7? I have been
told that Ewald is always on in AMBER 7. Yet I have also seen a mail (below)
in the AMBER archive which says if ntb=0 and igb=0 you get a non-ewald
simulation. Which is the case?
It seems to me that Ewald is always on, as when I run an ibelly simulation in
AMBER 7 with ntb=0 and igb=o I get a warning about using Ewald with ibelly.
Thanks
Ben
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: case_at_scripps.edu 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 |
http://www.scripps.edu/case
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Received on Wed Jan 14 2004 - 15:53:11 PST
