AMBER Archive (2003)

Subject: Re: AMBER: question about namelist

From: Holger Gohlke (gohlke_at_bioinformatik.uni-frankfurt.de)
Date: Mon Dec 15 2003 - 10:10:05 CST

aini_at_UMDNJ.EDU schrieb:
>
> Dear Ambers,
>
> I am trying to run a test simulation of protein in vacuum. I got the error
> message below. I don't what this means. Please help.
>
> namelist read (nbflag): variable not in namelist
>
> The input file is
> &cntrl
> imin = 1, irest =0,
> maxcyc = 6000, ncyc = 1000,
> cut = 500, igb = 0, nbflag =0, nsnb = 100,
                        ^^^^^^^^^
The nbflag variable needs to be in the "&ewald" namelist, not in the
"&cntrl" namelist (s. page 98-99 of the AMBER7 manual).

Best regards

Holger

> ntpr = 50, ntx = 1, ntb = 0,
> ntr = 1,
> &end
> keep all atoms frozen
> 250
> RES 2-919
> END
> END
>
> Thank you very much!
> aini
>
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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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