Subject: Re: SUMMARY : Software for print quality images

From: "Venkataraman P.S." <[email-masked]>
Date: Wed, 14 May 1997 15:31:40 -0400 (EDT)

Dear Netters,

Thanks for the overwhelming response to my query.  The original query 
(abridged) was as follows :

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"I am looking for a "free" software that would read XYZ co-ordinates of
molecules and produce print quality images in black & white. The software
should preferably have the following additional features ...."

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This is (I think) an important concern for people in the computational
chemistry area, who are looking for nice images for their publications.

I hope the following summary is useful to those who share the same
problem.

The softwares suggested for the purpose were :

WebLab Viewer	http://www.msi.com/weblab

Chem3D		http://www.camsci.com

XMol 		http://www.msc.edu/msc/docs/xmol

moviemol	http://www.kvac.uu.se/~lars/moviemol.html

VMD 		http://www.ks.uiuc.edu/Research/vmd

xbs		 http://www.ihp-ffo.de/~msm

molden		http://camms1.caos.kun.nl/~schaft/molden/molden.html

MolWin		oak.oakland.edu/simtel/win3/chem/molwin23.zip

ORTEP 		Check Web

Most of the above are available free of the net.
I tried using XMol and moviemol for my purposes and found them to be quite
useful. VMD (if i am not mistaken) is more convenient for biological
structures (and a pretty good one too). Chem3D on the otherhand is a
commercial software. Their freeware version is  only for demo.

For those of you who are interested in perusing through the responses i
received, i have appended them to the end of this mail.

Thanks once again for all your help (and apologies to those whose  names i
may have inadvertently omitted).

Venkat

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	R E S P O N S E S    T O    Q U E R Y

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I'd take a look at MSI's WebLab Viewer (http://www.msi.com/weblab/)
 .
But I don't know how easy it is to do labels, though.
And it is still not available on Silicon Graphics workstations.

Leif Norskov
Novo Nordisk A/S
***************************************************************
      I have always used Chem3D for geneating postscript
        files of 3D molecular structures.  It is configurable
        to have atom labels or numbers on the atoms, exports
        postcript form, allows free rotation/translation
        of structures and fragments, and imports xyz data.

      There is a Macintosh freeware version of this software
        available from CamSci at:

            <http://www.camsci.com/>

____Nicholas C. DeMello, Ph.D.________________________________________

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Sounds like the program you want is XMol distributed by the
Minnesota Supercomputer Center.  We have a version that runs on Unix based
machines (SGI), but I have heard some rumors it won't run on all
platforms.

Check out:

http://www.msc.edu/msc/docs/xmol/

Kenneth E. Lind,  Graduate Student                                       :
Department of Medicinal Chemistry,  University of Minnesota              :
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in case you have a SGI or IBM/Risc workstation with GL graphics, you
might want to try the "moviemol" program. See
http://www.kvac.uu.se/~lars/moviemol.html for details.

(or anonymous ftp from chem-ftp.mps.ohio-state.edu)

Lars Ojamae and Kersti Hermansson

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There is a free program called VMD which runs on SGIs.
It does much more than you want but I encourage you to try it, it  
has different rendering options and if you have a good printer, the  
quality of the image you get is excellent.

You can take the code from an ftp site: ftp.ks.uiuc.edu and install  
it in about 5 min.
If you want to read more about it, check the web page:
http://www.ks.uiuc.edu/Research/vmd

Dorina
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Maybe you could try 'xbs' written by Michael Methfessel. It's
a Unix application, can name the atoms, and rotate/translate a structure.

  http://www.ihp-ffo.de/~msm/

Cheers,
Mike.

-- 
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|    Mike Fearn,              Tel : UK (01684) 896536             |
|    Room PA101,	      Fax : UK (01684) 896150             |
|    D.R.A, Malvern,                                              |
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Try molden:
  http://camms1.caos.kun.nl/~schaft/molden/molden.html
 =20
Jochen

-----------------------------------------------------------------------
  Jochen Kuepper
  Heinrich-Heine-Universitaet Duesseldorf   [email-masked]
  Institut fuer Physikalische Chemie I
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MSI's WebLab Viewer is available free from our Web site
(http://www.msi.com/weblab/).  It produces colour images, but these print
OK in black and white from a PC.

* Andrew Tiller, PhD.                                       *
* Director, Market Development, Molecular Simulations Inc   *
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This is in response to a question about a program that will accept molecular
geometry in XYZ format and give nice pictures (a drawing program).
   The Windows program Molwin will accept Cartesians, Gaussian freq jobs or PDB
and give attractive ball-and-stick pictures. The molecule can be rotated with a
mouse and the atom and bond sizes can be adjusted. The pictures can be sent to
WordPerfect and edited with bond lengths and angles, then printed for
publication-quality illustrations.  Unfortunately you can't _query_ Molwin for
geometry.

   MolWin will accept Gaussian 92 freq output, show the molecule, and let
you animate the vibrational frequencies. For G94, use the keyword requesting
the long form of freq output.
  MolWin was written by Dr Pavel Ganelin of the Catholic University of America,
[email-masked]       It should be obtainable from
  oak.oakland.edu/simtel/win3/chem/molwin23.zip
  If it isn't there, look in the CCL archives or post a query to CCL.

E. Lewars
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     ORTEP for Window 95 reads XYZ files directly and will create a ball 
     and stick line drawing in color or black and white.  It will also 
     automatically label the atoms and you can reposition the labels 
     interactively.
     
     The program is free off the net, unfortunately I am travelling and I 
     don't have the URL for the site with me.  Check the main ORTEP site 
     and go from there.
     
     Steve Andruski
     FMC Corporation
     [email-masked]

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