VMD-L Mailing List
From: Axel Kohlmeyer (akohlmey_at_cmm.chem.upenn.edu)
Date: Mon Oct 15 2007 - 03:54:49 CDT
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- In reply to: bbickmore_at_comcast.net: "setting unit cell dimensions"
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On 10/15/07, bbickmore_at_comcast.net <bbickmore_at_comcast.net> wrote:
> Hello,
hello!
[...]
> set alpha 90
>
> It accepts the command, and prints out a value of 90. However, when I go back to the periodic tab in the Representations window, I still get no response when I try to add periodic images.
please have a closer look at the textmode documentation in the VMD manual
and check out the VMD tutorials. like with any programming language, you sortof
have to know what you are doing...
>
> Can anyone tell me what my commands should be?
please have a look at:
http://www.theochem.rub.de/~axel.kohlmeyer/cpmd-vmd/part7.html#chap9_sect6
the same script is also included in the radial distribution function
g(r) plot plugin:
http://www.ks.uiuc.edu/Research/vmd/plugins/gofrgui/
so you can use the set unit cell utility from that gui.
in general, i suggest to follow olaf's recommendation and use a file format
that contains the box information. if writing your own format is not an option,
you can look for output in e.g. .dcd, .trr, .xsf and so on formats.
cheers,
axel.
> Thanks!
>
> Barry
>
>
-- ======================================================================= Axel Kohlmeyer akohlmey_at_cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
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