VMD-L Mailing List

From: Kooser, Ara S (askoose_at_sandia.gov)
Date: Fri Apr 16 2004 - 10:50:39 CDT

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