From psv8b $#at#$ watt.seas.virginia.edu Wed May 14 16:03:46 1997 Received: from mail.virginia.edu for psv8b- at -watt.seas.virginia.edu by www.ccl.net (8.8.3/950822.1) id PAA13919; Wed, 14 May 1997 15:31:40 -0400 (EDT) Received: from watt.seas.virginia.edu by mail.virginia.edu id aa07426; 14 May 97 15:31 EDT Received: from localhost (psv8b #at# localhost) by watt.seas.Virginia.EDU (8.8.5/8.6.6) with SMTP id PAA339466 for ; Wed, 14 May 1997 15:31:41 -0400 Date: Wed, 14 May 1997 15:31:40 -0400 (EDT) From: "Venkataraman P.S." To: chemistry- at -www.ccl.net Subject: Re: SUMMARY : Software for print quality images Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, Thanks for the overwhelming response to my query. The original query (abridged) was as follows : ********************************************************************** "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 ...." ************************************************************************** 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 ######################################################## R E S P O N S E S T O Q U E R Y ######################################################## ******************************************************************* 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: ____Nicholas C. DeMello, Ph.D.________________________________________ ****************************************************************** 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 : ******************************************************************* 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 ******************************************************************* 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 ********************************************************************* 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. -- ------------------------------------------------------------------- | 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 | ------------------------------------------------------------------- ********************************************************************** Try molden: http://camms1.caos.kun.nl/~schaft/molden/molden.html =20 Jochen ----------------------------------------------------------------------- Jochen Kuepper Heinrich-Heine-Universitaet Duesseldorf jochen*- at -*uni-duesseldorf.de Institut fuer Physikalische Chemie I ********************************************************************** 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 * ********************************************************************** 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 ************************************************************************ 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 ************************************************************************