aini.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.bioinformatik.uni-frankfurt.de
URL: http://www.rz.uni-frankfurt.de/~hgohlke
++++++++++++++++++++++++++++++++++++++++++++++++++
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Received on Wed Jan 14 2004 - 15:53:09 PST
