AMBER Archive (2002)

Subject: Re: turning PME off in AMBER7

From: Arvid Soederhaell (arvid_at_fmp-berlin.de)
Date: Thu Jun 20 2002 - 08:45:25 CDT

Hi Lynn
As far as I know, it is not possible. You should use sander_classic
instead. It is the same as sander, but without Ewald. But be careful, the
input to sander and sander_classic are not 100% identical. Look in the
manual.

Arvid

On Thu, 20 Jun 2002 lamon_at_lav.Boehringer-Ingelheim.com wrote:

>
> Is it possible to completely turn off Ewald in AMBER7? I have tried
> use_pme=0 but it still "assumes a neutralizing plamsa" and I get an EWALD
> BOMB.
>
> Thanks for your help,
> Lynn
>
>
>
> Dr. Lynn Amon
> Research Scientist
> Boehringer-Ingelheim (Canada) Ltd.
> 2100 Cunard Street
> Laval (Quebec) Canada H7S 2G5
> (450) 682-4640
> lamon_at_lav.boehringer-ingelheim.com
>