From evaldera $#at#$ maria.ivic.ve Wed May 27 13:26:00 1998 Received: from maria.ivic.ve (root # - at - # maria.ivic.ve [150.186.8.27]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA25787 Wed, 27 May 1998 13:25:59 -0400 (EDT) Received: from localhost (evaldera : at : localhost) by maria.ivic.ve (8.8.7/8.8.7) with SMTP id NAA09887; Wed, 27 May 1998 13:21:16 GMT Date: Wed, 27 May 1998 13:21:16 +0000 (GMT) From: Elmer Valderrama To: ccl Subject: Re: summary: molecular builder In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Another possibility is to use Wine (Windows 3.1 emulator) to run HyperChem 3.0 (TM) for W3.1 under your Unix box (e.g. linux,irix,aix) I've tested this way with a dual PPro under linux with good results. (babel must be installed for converting to other formats). Elmer On Mon, 25 May 1998, Rochus Schmid wrote: > > > > > 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.at www.ccl.net: Everybody | CHEMISTRY-REQUEST at.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-0at0-www.ccl.net -- archive search > > Web: http://www.ccl.net/chemistry.html > > --- > > > > > > > > > --- > 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.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 > --- >