AMBER Archive (2004)

Subject: Re: AMBER: mmpbsa qustion

From: James W. Caldwell (jimc_at_stanford.edu)
Date: Thu Feb 26 2004 - 12:06:13 CST

You have to admit that this isn't a message that an ordinary
user could figure out...I hope amber8/mm_pbsa has clearer
error messages. hint, hint

jim

On Wed, 2004-02-25 at 23:29, Holger Gohlke wrote:
> hj zou schrieb:
> >
> > dear amber users£¬
> > when I perform mm_pbsa calculation,follow message is output on the screen:
> > No skew or curtosis when zero variance in moment
> >
> > No skew or curtosis when zero variance in moment
> >
> > No skew or curtosis when zero variance in moment
> >
> > No skew or curtosis when zero variance in moment
>
> This is (just) a note from the statistics routine mm_pbsa uses. However,
> you should check why there is zero variance for some of the energy
> contributions. For this, have a look at the xxx_{com,rec,lig}.all.out
> files.
>
> Best regards
>
> Holger
>
> > Should I be concerned with it?
> > thanks.
> >
> >
> > ¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡¡2004-02-26
> >
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> --
> ++++++++++++++++++++++++++++++++++++++++++++++++++
> Dr. Holger Gohlke
>
> J.W. Goethe-Universität
> Fachbereich Biologie und Informatik
> Institut für Mikrobiologie
> Marie-Curie-Str. 9
> 60439 Frankfurt/Main
> Germany
>
> Tel.: (+49) 69-798-29503; Fax: (+49) 69-798-29826
> Email: gohlke_at_bioinformatik.uni-frankfurt.de
> URL: http://www.rz.uni-frankfurt.de/~hgohlke
> ++++++++++++++++++++++++++++++++++++++++++++++++++
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> The AMBER Mail Reflector
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-- 
James W. Caldwell					650-724-5322
Department of Chemistry
Clark Center, S2.2, Rm S294
Stanford University
Stanford, CA 94305-5447

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