AMBER Archive (2003)

Subject: Re: AMBER: Ewald in Amber 7

From: David A. Case (case_at_scripps.edu)
Date: Fri Dec 19 2003 - 11:30:23 CST

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 

-- 

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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:                   
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