On Thu, Jun 17, 2010 at 12:01 PM, Catein Catherine
<askamber23.hotmail.com>wrote:
>
> Dear Sir/Madam,
>
>
>
> I have problem to run this ptraj file
>
>
>
> ============================================================================
>
> trajin ../md0.mdcrd.gz
> atomicfluct out_bfactor c.bfactor byres bfactor
>
>
> ============================================================================
>
>
>
> The following error, happens everytime
>
>
>
>
> ==============================================================================
>
> ...
> WAT WAT WAT WAT
> PTRAJ: Processing input from "STDIN" ...
>
> PTRAJ: trajin ../md0.mdcrd.gz
> Checking coordinates: ../md0.mdcrd.gz
>
> PTRAJ: atomicfluct out_bfactor c.bfactor byres bfactor
>
> ERROR in tokenize(): wrong syntax
>
> ==============================================================================
>
This means that your syntax is wrong. i.e., you are not using atomicfluct
properly. See its use in the manual. (change it to
atomicfluct out c.bfactor byres bfactor
or if a mask is required,
atomicfluct out c.bfactor * byres bfactor
)
-Jason
>
>
>
> Best regards,
>
> Cat
>
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Thu Jun 17 2010 - 09:30:05 PDT
