On Fri, Dec 19, 2003, Ben Cossins wrote:
> 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?
Amber allows (but does not necessarily recommend) non-Ewald simulations.
>
> 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.
If you have turned off Ewald, you should ignore this message.
>
> 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.
>
...dac
--
==================================================================
David A. Case | e-mail: case.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
