Re: SUMMARY : Software for print quality images



 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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 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
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       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,                                              |
 |    Worcs. WR14 3PS          Email : hp003 |-at-| dra.hmg.gb            |
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 Try molden:
   http://camms1.caos.kun.nl/~schaft/molden/molden.html
  =20
 Jochen
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   Jochen Kuepper
   Heinrich-Heine-Universitaet Duesseldorf   jochen |-at-| uni-duesseldorf.de
   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,
 48ganelin |-at-| cua.edu       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
      stephen_andruski |-at-| fmc.com
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