From D.van.der.Spoel@chem.rug.nl Fri Sep 13 04:11:24 1996 Received: from mailhost.rug.nl for D.van.der.Spoel@chem.rug.nl by www.ccl.net (8.7.5/950822.1) id DAA20770; Fri, 13 Sep 1996 03:16:09 -0400 (EDT) Received: from rugch4.chem.rug.nl by mailhost.rug.nl with SMTP (PP); Fri, 13 Sep 1996 09:10:28 +0200 Received: from rugmd2 by rugch4.chem.rug.nl (JAA03303); Fri, 13 Sep 1996 09:10:25 +0200 Received: by rugmd2 (940816.SGI.8.6.9/940406.SGI) for chemistry@www.ccl.net id JAA03500; Fri, 13 Sep 1996 09:10:23 +0200 From: D.van.der.Spoel@chem.rug.nl (David van der Spoel) Message-Id: <199609130710.JAA03500@rugmd2> Subject: short range (LJ) MD code for workstation cluster To: chemistry@www.ccl.net Date: Fri, 13 Sep 1996 09:10:23 +0200 (MDT) Reply-To: D.van.der.Spoel@chem.rug.nl X-Mailer: ELM [version 2.4 PL25] Content-Type: text Hi. A few weeks ago I posted the announcement of GROMACS 1.3 to this list. This MD package is free for academics, and will most certainly run LJ systems on clusters of workstations using either PVM or MPI libraries. It comes with a large set of analysis tools and will do some Non-Equilibrium MD too. Check out http://rugmd0.chem.rug.nl/~gmx Regards, David van der Spoel --------------------------------------------------------- EMAIL: spoel@chem.rug.nl WWW: http://rugmd0.chem.rug.nl/~spoel PHONE: 31-50-3634327 FAX: 31-50-3634800 MAIL: Nijenborgh 4, 9747 AG Groningen, The Netherlands. --------------------------------------------------------- From steve@indi.aci.uni-heidelberg.de Fri Sep 13 04:28:02 1996 Received: from relay.urz.uni-heidelberg.de for steve@indi.aci.uni-heidelberg.de by www.ccl.net (8.7.5/950822.1) id DAA20792; Fri, 13 Sep 1996 03:23:31 -0400 (EDT) Received: from sun0.urz.uni-heidelberg.de (sun0.urz.uni-heidelberg.de [129.206.100.126]) by relay.urz.uni-heidelberg.de (8.7.5/8.7.4) with SMTP id JAA03814 for ; Fri, 13 Sep 1996 09:23:31 +0200 (MET DST) Received: from mondo by sun0.urz.uni-heidelberg.de (SMI-8.6/SMI-SVR4) id JAA20794; Fri, 13 Sep 1996 09:23:29 +0200 Sender: steve@indi.aci.uni-heidelberg.de Message-ID: <32390CCD.41C6@indi.aci.uni-heidelberg.de> Date: Fri, 13 Sep 1996 09:27:09 +0200 From: Stefan Reichling X-Mailer: Mozilla 3.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: CCL Subject: CCL:Hewlett-Packard Printers and Unix Boxes References: <9609111537.ZM9782@xd88.kodak.com> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit lrbu00@xd88.kodak.com wrote: > > Netters: > > Has anyone had any success using an HP printyer that was directly attached to a > Unix box? If so where were any requisite drivers found? > > Will post results. > > Thanks, > > John > We use a HP4MPlus with a SGI workstation. For the SGI's there exists a printing tool called Impressario, which covers the requiered driver. steve +---------------------------------------------------------------------+ | Stefan Reichling | | Anorganisch-Chemisches Instiut | | Tel +49-6221-548649 Universitaet Heidelberg | | Fax +49-6221-545707 69120 Heidelberg | | e-mail: steve@indi.aci.uni-heidelberg.de Germany | | www: http://ix.urz.uni-heidelberg.de/~il1 | +---------------------------------------------------------------------+ From jig@qorg.unizar.es Fri Sep 13 04:36:27 1996 Received: from qorg.unizar.es for jig@qorg.unizar.es by www.ccl.net (8.7.5/950822.1) id DAA21133; Fri, 13 Sep 1996 03:50:33 -0400 (EDT) Received: from qorg.unizar.es by qorg.unizar.es with SMTP (1.37.109.4/16.2) id AA16065; Fri, 13 Sep 96 09:50:08 +0200 Sender: jig@qorg.unizar.es Message-Id: <3239122F.47AE@qorg.unizar.es> Date: Fri, 13 Sep 1996 09:50:07 +0200 From: Jose Ignacio Garcia Organization: Instituto de Ciencia de Materiales de Aragon X-Mailer: Mozilla 3.0 (X11; I; HP-UX A.09.01 9000/720) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: AM1 parameters for Mg? Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I have revised the CCL archives, searching for questions about AM1 parameters for Mg. From the answers collected, it seems that HyperChem can do the trick, but unfortunately I, as many others, have not HyperChem, but only the freely available MOPAC 6.0. Are there any news about this question? In other words, are there somewhere AM1 parameters for Mg freely available for researchers? As you can guess from my question, I am not very happy with PM3, but this is another story... Jose Ignacio -- ------------------------------------------------------------------------------ Dr. Jose Ignacio Garcia-Laureiro Phone : 34-(9)76-762077 Departamento de Quimica Organica 761210 Instituto de Ciencia de Materiales de Aragon Fax : 34-(9)76-761159 C.S.I.C.-Universidad de Zaragoza e-mail: jig@qorg.unizar.es E-50009 ZARAGOZA (SPAIN) jig@posta.unizar.es jig@msf.unizar.es ------------------------------------------------------------------------------ "And all this science I don't understand it's just my job five days a week..." ELTON JOHN - Rocket man ------------------------------------------------------------------------------ From Geoffrey@averell.umh.ac.be Fri Sep 13 05:11:24 1996 Received: from averell.umh.ac.be for Geoffrey@averell.umh.ac.be by www.ccl.net (8.7.5/950822.1) id EAA21253; Fri, 13 Sep 1996 04:29:07 -0400 (EDT) From: Received: by averell.umh.ac.be (AIX 3.2/UCB 5.64/4.03) id AA14605; Fri, 13 Sep 1996 10:26:19 +0200 Message-Id: <9609130826.AA14605@averell.umh.ac.be> Subject: Pseudodopotential for gold in G94 To: chemistry@www.ccl.net (CCL Computational Chemistry List) Date: Fri, 13 Sep 1996 10:26:19 +0100 (DFT) X-Mailer: ELM [version 2.4 PL0] Content-Type: text Dear readers, My name is Geoffrey Pourtois, i'm working in Professor Bredas' laboratory on the interface between heavy metals like gold and polymers. I would like to know if it's possible to have got some informations or some pseudopotentials parameters and basis sets for gold and silver to include them in Gaussian94. Thank you very much for your help. Looking foward to hearing from you. Best regards, Geoffrey Pourtois **************************************************************** * Geoffrey Pourtois * * Service de Chimie des Materiaux Nouveaux * * Center for Research in Molecular Electronics and Photonics * * University of Mons-Hainaut * * 20, Place du Parc, B-7000 Mons, BELGIUM * * e-mail : Geoffrey@averell.umh.ac.be * * fax : +32 65 37 3366 * * +32 65 37 3054 * * tel : +32 65 37 3363 * **************************************************************** From owner@csb0.IPC.PKU.EDU.CN Fri Sep 13 08:11:24 1996 Received: from csb0.IPC.PKU.EDU.CN for owner@csb0.IPC.PKU.EDU.CN by www.ccl.net (8.7.5/950822.1) id HAA22365; Fri, 13 Sep 1996 07:43:50 -0400 (EDT) Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for chemistry@www.ccl.net id AA04696; Fri, 13 Sep 96 19:40:01 -0700 Date: Fri, 13 Sep 1996 19:40:01 -0700 (PDT) From: Lists Owner To: chemistry@www.ccl.net Subject: query form Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netter, This message comes from the Institute of Physical Chemistry, Peking University. It has been cross-forwarded so if you have received more than one copy, we apologize. We have maintained an on-line bioinformatics server here for quite a long time. Some important databases, such as PDB, SCOP, PIR, SWISSPROT and etc, are available freely. The server locates at: http://www.ipc.pku.edu.cn/mirror/mirror.html. To extend our services, we plan to create a mailing list engaged in structrual biology. It will bring biologists/chemists/pharmacists together, create an electronic frontier for free discussion. Just imagine how exciting it is when hundreds of scientists all across this great country can meet in the list! Mailing list is the organization of a group of people who share the same interests. They communicate with each other by e-mail. Before we can open this mailing list, we need to perfom some investigation. The following form is designed for this purpose. Pleaes fill out this query form and send it back to: owner@ipc.pku.edu.cn. We will appreciate your effort very much. We welcome graduate students to take part in as well as professors. ============================= QUERY FORM ============================= (To finish this form, you only need to fill or check the blanks. Please feel free to add anything that you want to tell us. 8-) Any question please goes to owner@ipc.pku.edu.cn) Name: _______________ Title: _______________ Address:____________________________________________________________ ____________________________________________________________ ____________________________________________________________ Tel: _______________ Fax: _______________ E-mail: _______________ Questions: 1. How often do you check your e-mail box? ___ Almost everyday. I use e-mail a lot. ___ I check my e-mail every several days. ___ I only use e-mail occasionally. 2. What access do you have to the Net? ___ An account on a UNIX/Workstation platform. ___ A personal computer connected to a server. ___ Something else. 3. What protocols for network do you have other than e-mail? ___ Telnet ___ FTP ___ WWW browser 4. Do you know about mailing list? ___ Oh, yes. I am in a mailing list now. ___ I heard about it before. It is fantastic. ___ Mmm... To tell the truth, I have no idea. 5. What services do you suppose a mailing list can offer? ___ Forward/Answer questions. ___ Hot points discussion. ___ Exchange information. ___ Make friends. 6. If we create a mailing list engaged in structrual biology, would you like to become a member of it? ___ Yes. I can not wait! ___ It sounds fun. ___ Let me wait and see. 7. Do you know our bioinformatics server before? ___ I attended your demonstration in May. ___ I have visited your bioinfomatics server through the line. ___ A bioinfomatics server on-line in China? Tell me more. ___ Who cares? 8. Whom else do you know in this field? Please tell us. Name: ________________ E-mail: ________________ Name: ________________ E-mail: ________________ Name: ________________ E-mail: ________________ Name: ________________ E-mail: ________________ Name: ________________ E-mail: ________________ ================================ END =============================== Please forward this message and this form to your friends, as many as possible. The more people are involved in, the more successful a mailing list will be. Thank you for concern. Prof. Luhua Lai Institute of Physical Chemistry, Peking University, Beijing P.R.CHINA From Jeffrey.Gosper@brunel.ac.uk Fri Sep 13 09:11:24 1996 Received: from etamin.brunel.ac.uk for Jeffrey.Gosper@brunel.ac.uk by www.ccl.net (8.7.5/950822.1) id IAA22629; Fri, 13 Sep 1996 08:53:08 -0400 (EDT) Received: from chem-pc-18 (actually chem-pc-18.brunel.ac.uk) by etamin.brunel.ac.uk with SMTP (PP); Fri, 13 Sep 1996 13:53:03 +0100 Date: Fri, 13 Sep 1996 13:52:59 BST From: Jeffrey J Gosper Reply-To: Jeffrey.Gosper@brunel.ac.uk Subject: fractional coordinates > full data To: chemistry@www.ccl.net Message-ID: Priority: Normal MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Dear all, I was wondering what non-commerical software is around that will take primative fractional unit cell coordinates and space group information and generate orthogonal atomic coordinates for all atoms in a unit cell. Cheers /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ Dr. Jeff Gosper Dept. of Chemistry BRUNEL University Uxbridge Middx UB8 3PH, UK voice: 01895 274000 x2187 facsim: 01895 256844 internet/email/work: Jeffrey.Gosper@brunel.ac.uk internet/WWW: http://http1.brunel.ac.uk:8080/~castjjg Re_View's Home page (A molecular display/animation/analysis program): http://http1.brunel.ac.uk:8080/depts/chem/ch241s/re_view/re_view.htm \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/ From owner@csb0.IPC.PKU.EDU.CN Fri Sep 13 10:11:31 1996 Received: from csb0.IPC.PKU.EDU.CN for owner@csb0.IPC.PKU.EDU.CN by www.ccl.net (8.7.5/950822.1) id JAA23013; Fri, 13 Sep 1996 09:41:51 -0400 (EDT) Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for chemistry@www.ccl.net id AA06002; Fri, 13 Sep 96 21:34:59 -0700 Date: Fri, 13 Sep 1996 21:34:58 -0700 (PDT) From: Lists Owner To: chemistry@www.ccl.net Subject: query form Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netter, This message comes from the Institute of Physical Chemistry, Peking University, Beijing. It has been cross-forwarded so if you have received more than one copy, we apologize. We have maintained an on-line bioinformatics server here for quite a long time. Some important databases, such as PDB, SCOP, PIR, SWISSPROT and etc, are available freely. The server locates at: http://www.ipc.pku.edu.cn/mirror/mirror.html. Welcome to visit! Maybe you will find it helpful to save your network resources. To extend our services, we plan to create a mailing list engaged in structrual biology. It will bring biologists/chemists/pharmacists together, create an electronic frontier for free discussion. Just imagine how exciting it is when hundreds of scientists all across this great country can meet in the list! Mailing list is the organization of a group of people who share the same interests. They communicate with each other by e-mail. Before we can open this mailing list, we need to perfom some investigation. The following form is designed for this purpose. Pleaes fill out this query form and send it back to: owner@ipc.pku.edu.cn. We will appreciate your effort very much. We welcome graduate students to take part in as well as professors. ============================= QUERY FORM ============================= (To finish this form, you only need to fill or check the blanks. Please feel free to add anything that you want to tell us. 8-) Any question please goes to owner@ipc.pku.edu.cn) Name: _______________ Title: _______________ Address:____________________________________________________________ ____________________________________________________________ ____________________________________________________________ Tel: _______________ Fax: _______________ E-mail: _______________ Questions: 1. How often do you check your e-mail box? ___ Almost everyday. I use e-mail a lot. ___ I check my e-mail every several days. ___ I only use e-mail occasionally. 2. What access do you have to the Net? ___ An account on a UNIX/Workstation platform. ___ A personal computer connected to a server. ___ Something else. 3. What protocols for network do you have other than e-mail? ___ Telnet ___ FTP ___ WWW browser 4. Do you know about mailing list? ___ Oh, yes. I am in a mailing list now. ___ I heard about it before. It is fantastic. ___ Mmm... To tell the truth, I have no idea. 5. What services do you suppose a mailing list can offer? ___ Forward/Answer questions. ___ Hot points discussion. ___ Exchange information. ___ Make friends. 6. Do you know any mailing list engaged in structrual biology? ___ Yeah. Have a look at _____________ ___ Maybe there is one already. ___ No. I have kept an eye on this for a long time. 7. If we create such a mailing list, would you like to become a member of it? ___ Yes. I can not wait! ___ It sounds fun. ___ Let me wait and see. 8. Do you know our bioinformatics server before? ___ I attended your demonstration in May. ___ I have visited your bioinfomatics server through the line. ___ A bioinfomatics server on-line in China? Tell me more. ___ Who cares? 9. Whom else do you know in this field? Please tell us. Name: ________________ E-mail: ________________ Name: ________________ E-mail: ________________ Name: ________________ E-mail: ________________ Name: ________________ E-mail: ________________ Name: ________________ E-mail: ________________ ================================ END =============================== Please forward this message and this form to your friends, as many as possible. The more people are involved in, the more successful a mailing list will be. Thank you for concern. Best wishes, Prof. Luhua Lai Institute of Physical Chemistry, Peking University Beijing, China From genghis@darkwing.uoregon.edu Fri Sep 13 11:11:28 1996 Received: from darkwing.uoregon.edu for genghis@darkwing.uoregon.edu by www.ccl.net (8.7.5/950822.1) id KAA23868; Fri, 13 Sep 1996 10:59:46 -0400 (EDT) Received: (from genghis@localhost) by darkwing.uoregon.edu (8.7.5/8.7.3) id HAA18342; Fri, 13 Sep 1996 07:59:44 -0700 (PDT) Date: Fri, 13 Sep 1996 07:59:43 -0700 (PDT) From: Dale Braden To: chemistry@www.ccl.net Subject: CCL:fractional coordinates > full data In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 13 Sep 1996, Jeffrey J Gosper wrote: > > Dear all, > > I was wondering what non-commerical software is around that will take primative > fractional unit cell coordinates and space group information and generate > orthogonal atomic coordinates for all atoms in a unit cell. > > Cheers > Dear Jeffrey, Check out the freeware program called Babel, available at http://mercury.aichem.arizona.edu/babel.html It is available for a variety of platforms, and will convert coordinate data from almost any standard or proprietary format to almost any other. Yours, Dale Braden Dept. of Chemistry Univ. of Oregon genghis@darkwing.uoregon.edu From yuan@nka1.med.uc.edu Fri Sep 13 11:28:24 1996 Received: from nka1.med.uc.edu for yuan@nka1.med.uc.edu by www.ccl.net (8.7.5/950822.1) id KAA23381; Fri, 13 Sep 1996 10:24:49 -0400 (EDT) Received: from localhost by nka1.med.uc.edu via SMTP (951211.SGI.8.6.12.PATCH1042/951211.SGI.AUTO) for id KAA26444; Fri, 13 Sep 1996 10:24:48 -0400 Date: Fri, 13 Sep 1996 10:24:39 -0400 (EDT) From: Jie Yuan To: Computational Chemistry List Subject: Re: CCL:Hewlett-Packard Printers and Unix Boxes In-Reply-To: <32390CCD.41C6@indi.aci.uni-heidelberg.de> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 13 Sep 1996, Stefan Reichling wrote: > We use a HP4MPlus with a SGI workstation. For the SGI's there exists a > printing tool called Impressario, which covers the requiered driver. To use a PostScript printer on SGI (or other Unix boxes), you can simply use the "generic postsctipt" interface of lp or lpr. Impressario can do some more tricks, but is not required for most operations. Usually, you would like to pipe the print job through lptops, but again, it is not required. If you print graphics (gif, tiff, pict, etc.) files, Impressario becomes very useful, but still not indespensible. For example, xv can read those files and prints to a generic PS printer. My purpose is to encourage those who don't have Impressario, not to discourage those who have and maybe love Impressario. Jie -- Jie Yuan, PhD - U. Cincinnati - Pharmacology & C.B. -- == POBox 670575, Cin., OH 45267-0575 = 513-558-2352 == == Jie.Yuan@UC.edu = www.uc.edu/~yuanj = using Pine == == finger -l yuanj@ucunix.san.uc.edu for my PGP pub. key= From owner-chemistry@ccl.net Fri Sep 13 12:11:27 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id LAA23986; Fri, 13 Sep 1996 11:16:56 -0400 (EDT) Received: from kodakr.kodak.com for lrbu00@xd88.kodak.com by bedrock.ccl.net (8.7.5/950822.1) id LAA00511; Fri, 13 Sep 1996 11:16:54 -0400 (EDT) From: Received: from euler.kodak.com by kodakr.kodak.com with SMTP id AA29225 (5.67b/IDA-1.5 for <@kodakr.kodak.com:chemistry@ccl.net>); Fri, 13 Sep 1996 11:16:16 -0400 Received: from xd88.kodak.com by euler.kodak.com via SMTP (940816.SGI.8.6.9/940406.SGI) for id LAA09921; Fri, 13 Sep 1996 11:16:24 -0400 Received: by xd88.kodak.com (AIX 3.2/UCB 5.64/4.03) id AA15363; Fri, 13 Sep 1996 11:16:23 -0400 Date: Fri, 13 Sep 1996 11:16:23 -0400 Message-Id: <9609131116.ZM12545@xd88.kodak.com> X-Mailer: Z-Mail (3.0.0 15dec93) To: chemistry@ccl.net Subject: Epson Color Inkjet Printers Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Netters: Many thanks to all who have provided a LOT of information about HP printers and Unix boxes. I will extract the essence for a later post. Could you stand another question? Epson sells at least one color inkjet printers that is in the HP1600 price catagory and that will do post-script. Has anyone tried such? Other Epsons and post-script? Thanks! John -- John M. McKelvey email: mckelvey@Kodak.COM Computational Science Laboratory phone: (716) 477-3335 2nd Floor, Bldg 83, RL Eastman Kodak Company Rochester, NY 14650-2216 -- From yuan@nka1.med.uc.edu Fri Sep 13 17:11:30 1996 Received: from nka1.med.uc.edu for yuan@nka1.med.uc.edu by www.ccl.net (8.7.5/950822.1) id QAA25487; Fri, 13 Sep 1996 16:58:59 -0400 (EDT) Received: from localhost by nka1.med.uc.edu via SMTP (951211.SGI.8.6.12.PATCH1042/951211.SGI.AUTO) id QAA28446; Fri, 13 Sep 1996 16:59:00 -0400 Date: Fri, 13 Sep 1996 16:58:53 -0400 (EDT) From: Jie Yuan To: Computational Chemistry List cc: lrbu00@xd88.kodak.COM Subject: Re: CCL:Epson Color Inkjet Printers In-Reply-To: <9609131116.ZM12545@xd88.kodak.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 13 Sep 1996 lrbu00@xd88.kodak.COM wrote: > Could you stand another question? > > Epson sells at least one color inkjet printers that is in the HP1600 price > catagory and that will do post-script. Has anyone tried such? Other Epsons > and post-script? You are talking about the ProXL, that does tabloid size papers at 720dpi CMYK. The Pro can also do PS, but not 17 inch papers. More info is available at www.epson.com. It does NOT have hardware PS. Only software. It is reasonably good. I saw quite some articles in comp.sys.mac.printing newsgroup about it. If you ask there, you'll get responses from those folks. Because it is software PS, you need a good CPU (powerMac, pentium pro, or the like). There is one more: Epson Stylus Color (the original). I have one and I use it with my SGI (3D45, Irix 5.3, Impressario) and I love it. With Impressario, I can deal with any files that I have seen so far (ps, gif, tiff, rgb, etc.). No problem what so ever. And it is reasonably fast. If you have a better SGI machine, the performance can only be better. Regards, Jie -- Jie Yuan, PhD - U. Cincinnati - Pharmacology & C.B. -- == POBox 670575, Cin., OH 45267-0575 = 513-558-2352 == == Jie.Yuan@UC.edu = www.uc.edu/~yuanj = using Pine == == finger -l yuanj@ucunix.san.uc.edu for my PGP pub. key=