VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Sun Apr 18 2004 - 19:44:40 CDT

Thanks for this, it should be helpful to us in combination with
some of the other things people have sent.

  John Stone
  vmd_at_ks.uiuc.edu

On Fri, Apr 16, 2004 at 09:50:39AM -0600, Kooser, Ara S wrote:
> Here is the file format for .car
>
> 1st line: !BIOSYM ...
> 2nd line: PBC=ON or PBC=OFF
>
> (Coordinate section begins here)
> 3rd line: 1-64 Title
> 4th line !date
>
> 5th line PBC info
> 1-3 PBC
> 4-13 a in A
> 14-23 b in A
> 24-33 c in A
> 34-43 alpha in degress
> 44-53 beta in degress
> 54-63 gamma in degrees
> 64-80 space group
>
> 6th line
> 1-4 Atom name
> 6-20 x Cartesian coord. in A
> 21-35 y Cartesian coord. in A
> 36-50 z Cartesian coord. in A
> 52-55 Name of residue containing atom
> 56-60 Residue sequence # relative to beginning of current molecule
> 62-65 Potential function atom type
> 66-75 Partial charge
> 76-80 Absolute atomic sequence number
>
> Final line for molecule
> 1-3 end
>
> Final line for system
> 1-3 end
>
> I wrote a filter program yesterday in python the removes the header and
> footer from the .car file. I am working on extracting the x,y,z this
> weekend. This might take me awhile to finish.
>
> Ara
> 

-- 
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