Subject: Summary: visualisation box axes

From: Cristina Ronzitti <[email-masked]>
Date: Tue, 22 Jan 2002 17:27:33 +0100

Here is a small summary of answers to the question:

>Dear CCLers,
>I need to show box axes together with my system molecules : any
>suggestion ?
>I usually use, to visualize my system, the software Rasmol wich read >pdb
>format.
>Thanks in advance,

I have personally tried the first answer and I got a good result.
Regards
Cristina

The answers :
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1)Here is an example of a box definition in pdb format. Just update the
coordinates. 

HEADER    CORNERS OF BOX
REMARK    CENTER (X Y Z)    2.544  -9.132   0.176
REMARK    DIMENSIONS (X Y Z)   16.145  22.414  18.127
ATOM      1  DUA BOX     1      -5.529 -20.339  -8.888
ATOM      2  DUB BOX     1      10.616 -20.339  -8.888
ATOM      3  DUC BOX     1      10.616 -20.339   9.239
ATOM      4  DUD BOX     1      -5.529 -20.339   9.239
ATOM      5  DUE BOX     1      -5.529   2.075  -8.888
ATOM      6  DUF BOX     1      10.616   2.075  -8.888
ATOM      7  DUG BOX     1      10.616   2.075   9.239
ATOM      8  DUH BOX     1      -5.529   2.075   9.239
CONECT    1    2    4    5
CONECT    2    1    3    6
CONECT    3    2    4    7
CONECT    4    1    3    8
CONECT    5    1    6    8
CONECT    6    2    5    7
CONECT    7    3    6    8
CONECT    8    4    5    7
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2)You could try Mercury, freely available from the Cambridge
Crystallographic Data
Centre:

http://www.ccdc.cam.ac.uk/prods/mercury/index.html
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3) IF you use VMD, you can easily create a box. 
http://www.ks.uiuc.edu/Research/vmd/
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Cristina Ronzitti
Degree: final-year in chemistry                                     
Chemical Processes and Material Modelling Area - Fuel Cells
Project           
CRS4 - VI strada ovest - Z.I. - Macchiareddu - UTA - Cagliari 
FAX:+39-070-2796216          
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