VMD-L Mailing List
From: Sergey Mkrtchyan (sergeyvmd_at_gmail.com)
Date: Wed Jan 16 2008 - 13:53:09 CST
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On January 16, 2008 01:58:17 pm Axel Kohlmeyer wrote:
>
> VMD writes .pdb files via the molfile plugin library.
> the pdb standard is described on the pdb database webpages.
>
> but in your case, i would just create XYZ/xmol style files
> instead (unless you want to specify connectivity, too).
> this format is much simpler:
> 1st line: number of atoms
> 2nd line: title, energy (is ignored by most codes)
> 3-nth line: atoms in the form: element x y z
> here there are no fixed positions.
>
> cheers,
> axel.
Thanks a lot for the help, that format worked out for me (with some minor
unfulfilled desires, like display of the chain as a "trace").
I'll try to figure out that with pdb too...
Thanks again!
Sergey
p.s. Sorry Axel, I didn't mean to sent this message to private
-- Sergey Mkrtchyan, PhD Student @ Department of Physics & Astronomy, Faculty of Science, University of Waterloo
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