AMBER Archive (2002)

Subject: Re: Linmin question...

From: David A. Case (case_at_scripps.edu)
Date: Fri Nov 15 2002 - 02:12:20 CST

On Thu, Nov 14, 2002, Andrei Leitão wrote:
>
> I would like to know how Amber program deals with LINMIN
> problems because I had a message during the minimization
> procedure:
>
> ntc = 2, ntf = 2,
>
> .... RESTARTED DUE TO LINMIN FAILURE ...

See the FAQ ("linmin failure") at the amber web site. Basically, the
Amber minimizer doesn't know about shake, so minimizations using shake
eventually lead to these so-called "failures". (This may be fixed in
the next release.)

..good luck...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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