From rschmid-: at :-acs.ucalgary.ca Mon May 25 17:28:13 1998 Received: from ds11.acs.ucalgary.ca (root()at()ds11.acs.ucalgary.ca [136.159.244.11]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id RAA13311 Mon, 25 May 1998 17:28:12 -0400 (EDT) Received: from localhost by acs1.acs.ucalgary.ca (AIX 4.1/UCB 5.64/4.03) id AA78834; Mon, 25 May 1998 15:27:27 -0600 Date: Mon, 25 May 1998 15:27:26 -0600 (MDT) From: Rochus Schmid Reply-To: Rochus Schmid To: ccl Subject: summary: molecular builder In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII hi netters, thanks to all who responded to my question. there is not much to summarize and I won't list all the answers I've got here. Most replies are roughly: "we've been looking for that kind of software, too. Couldn't find anything." BUT: I was pointed to molden3.3 http://www.caos.kun.nl/~schaft/molden/molden.html and looked at it again. It's not exactly what I wanted but it's worth to consider. The problem is: you can easily edit a z-matrix with it. but in order to change *any* internal coordinate this must be defined in terms of the z-mat. so if I start from xyz and the auto z-mat builder doesn't make a z-mat which includes this int. coordinate I have to reedit the whole z-mat. this is all I have, sorry ;-) greetings, rochus P.S. what about if all those people (including me), who want to have such a software think about "creating" it? I was thinking about using a openGL extended scripting language like tcl (or maybe python) for the job. since I have no clue about tcl I was wondering if someone could supply a "viewport" which just displays a ball and stick model which can be rotated etc.? if you want to comment this idea or have any (definetly better ;-) ones please reply *directly* to me, since we don't want to waste the bandwidth on ccl. On Tue, 12 May 1998, Rochus Schmid wrote: > > > > > Dear Netters, > > Please forgive me for asking that question, which came up a couple of > times already, I know. But I am desperate and my question is rather > specific: > > I am searching for a (simple!!!, 3D!) molecular builder: > > - it should run under UNIX/X and be free (I know cerius2 and insightII > and and and ....) > > - it should be very simple (I don't need ruberbands, rayshading etc. and > it is only for a couple of atoms and not for > proteins) > > - it should be able to add or delete atoms by mouse and change bond > length, angles and dihedrals by selecting the atoms. > > - it should be able to read and write the stuff as pdb or xyz or whatever > > > > I follow this mailing list for quite a while now and similar questions > came up quite often, I know. > > So I know about gopenmol and xmol and viewmol and molden and vmd and a > couple more. But none of these programs is what I'm looking for. > > To make that more clear: > I really like xmol. It's simple and free etc. but you can't build > molecules. > > And I really liked the UNICHEM interface by Cray. This was perfect to me > but it is not free ;-) > > Is there anything on this beautifull world like that?? > I can't believe, that I'm the only one who needs that kind of software. > > Thanks in advance for any comment or hint. > Happy computing, > > > Rochus > > > > > ******************************************************************** > Rochus Schmid Phone: (403) 220-3232 > University of Calgary Fax: (403) 289-9488 > Department of Chemistry Email: rschmid ^at^ acs.ucalgary.ca > 2500 University Drive N.W. > Calgary, Alberta > Canada T2N 1N4 > http://www.chem.ucalgary.ca/groups/ziegler/ > ******************************************************************** > > > > --- > Administrivia: This message is automatically appended by the mail exploder: > CHEMISTRY : at : www.ccl.net: Everybody | CHEMISTRY-REQUEST : at : www.ccl.net: Coordinator > MAILSERV %-% at %-% www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH;at;www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > --- > >