From chemistry-request@server.ccl.net Wed Nov 17 23:44:10 1999 Received: from relay2.scripps.edu (relay2.scripps.edu [137.131.200.30]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA11839 for ; Wed, 17 Nov 1999 23:44:09 -0500 Received: from elvis.scripps.edu (elvis.scripps.edu [137.131.130.25]) by relay2.scripps.edu (8.9.3/TSRI-3.1.0r) with ESMTP id UAA05436 for ; Wed, 17 Nov 1999 20:32:46 -0800 (PST) Received: from localhost (yadavm@localhost) by elvis.scripps.edu (8.9.2/TSRI-3.0) with SMTP id UAA275857 for ; Wed, 17 Nov 1999 20:31:50 -0800 (PST) Date: Wed, 17 Nov 1999 20:31:50 -0800 (PST) From: Maneesh Yadav To: chemistry@ccl.net Subject: Autodock 3.01 on Linux compiling problems Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello all, I looked through previous autodock on linux posts and haven't found anything similar, forigve me if I am asking something that has been answered recently. Compiling autodock on linux I get the following problems in compiling in the src/autodock ar r libad.a ls.o ar: libad.a: Malformed archive make: *** [libad.a] Error 1 I am not familliar with the lint tool, but the file seem slike some sort of archetecure dependant archive... Many thanks, Maneesh From chemistry-request@server.ccl.net Thu Nov 18 05:15:22 1999 Received: from ripspost.aist.go.jp (ripspost.aist.go.jp [150.29.9.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA13169 for ; Thu, 18 Nov 1999 05:15:21 -0500 Received: from ripspom.aist.go.jp (ripspom.aist.go.jp [150.29.45.1]) by ripspost.aist.go.jp (8.9.3/3.7W) with ESMTP id TAA22280 for ; Thu, 18 Nov 1999 19:05:57 +0900 (JST) Received: from tnhost.tniri.go.jp (tnhost.tniri.go.jp [150.82.48.1]) by ripspom.aist.go.jp (8.9.3/3.7W) with ESMTP id TAA04982 for ; Thu, 18 Nov 1999 19:05:56 +0900 (JST) Received: from tniri.go.jp (tnpc33.tniri.go.jp [150.82.49.136]) by tnhost.tniri.go.jp (8.8.7+2.7Wbeta7/3.6Wbeta7) with ESMTP id TAA12568 for ; Thu, 18 Nov 1999 19:03:48 +0900 (JST) Message-ID: <3833D3B9.52B2A9ED@tniri.go.jp> Date: Thu, 18 Nov 1999 19:23:53 +0900 From: "Dr. Abhijit Chatterjee" X-Mailer: Mozilla 4.5 [en] (Win95; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: How to calculate solvation energy using DMOL/COSMO Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit > Hi! > > I will be obliged if you can help me in calculationg solvation energy > using DMOL/COSMO program of MSI. > > Looking forward to your earliest response > > With best regaards > > Abhijit email: chatt@tniri.go.jp Sorry for sending it twice, I forget to put my email address as suggested by the administrator, From chemistry-request@server.ccl.net Thu Nov 18 05:11:26 1999 Received: from ripspost.aist.go.jp (ripspost.aist.go.jp [150.29.9.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA13153 for ; Thu, 18 Nov 1999 05:11:25 -0500 Received: from ripspom.aist.go.jp (ripspom.aist.go.jp [150.29.45.1]) by ripspost.aist.go.jp (8.9.3/3.7W) with ESMTP id TAA22049 for ; Thu, 18 Nov 1999 19:02:02 +0900 (JST) Received: from tnhost.tniri.go.jp (tnhost.tniri.go.jp [150.82.48.1]) by ripspom.aist.go.jp (8.9.3/3.7W) with ESMTP id TAA04697 for ; Thu, 18 Nov 1999 19:02:00 +0900 (JST) Received: from tniri.go.jp (tnpc33.tniri.go.jp [150.82.49.136]) by tnhost.tniri.go.jp (8.8.7+2.7Wbeta7/3.6Wbeta7) with ESMTP id SAA12538 for ; Thu, 18 Nov 1999 18:59:56 +0900 (JST) Message-ID: <3833D2D1.132CAB06@tniri.go.jp> Date: Thu, 18 Nov 1999 19:20:01 +0900 From: "Dr. Abhijit Chatterjee" X-Mailer: Mozilla 4.5 [en] (Win95; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: How to calculate solvation energy using DMOL/COSMO Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi! I will be obliged if you can help me in calculationg solvation energy using DMOL/COSMO program of MSI. Looking forward to your earliest response With best regaards Abhijit From chemistry-request@server.ccl.net Thu Nov 18 07:50:17 1999 Received: from gong.uv.es (timbal.ci.uv.es [147.156.200.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA14769 for ; Thu, 18 Nov 1999 07:50:13 -0500 Received: from gong.ci.uv.es (gong.ci.uv.es [147.156.1.1]) by gong.uv.es (8.9.0/8.9.0) with ESMTP id NAA06851; Thu, 18 Nov 1999 13:40:25 +0100 (MET) Date: Thu, 18 Nov 1999 13:40:25 +0100 (MET) From: Chris Page X-Sender: page@gong.ci.uv.es To: "William R. Smith" cc: chemistry@ccl.net Subject: Re: CCL:acs-like bibtex style sheet? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII There is a very nice package available at CTAN, which for submission to the ACS is better than using the makebst program that Jochen recommended (partly because you will find that you still need to hand-edit the output from the latter, but also because, among other things, it enables you to merge footnotes and bib references, as is the "true" ACS style). Download the contents of ftp://ftp.tex.ac.uk/pub/tex/biblio/bibtex/contrib/achemso and follow the instructions in the readme... best wishes, Chris Page From chemistry-request@server.ccl.net Thu Nov 18 08:45:32 1999 Received: from mailserv.mta.ca (mailserv.mta.ca [138.73.101.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA14996 for ; Thu, 18 Nov 1999 08:45:32 -0500 Received: from sage.mta.ca (smtp.mta.ca [138.73.101.97]) by mailserv.mta.ca (8.9.3/8.9.3) with ESMTP id JAA18835 for ; Thu, 18 Nov 1999 09:36:05 -0400 (AST) Received: from m0612.mta.ca (host-22-237.mta.ca [138.73.22.237]) by sage.mta.ca (8.9.3/8.9.3) with SMTP id JAA07215 for ; Thu, 18 Nov 1999 09:40:44 -0400 (AST) Message-Id: <3.0.5.32.19991118093410.007b27d0@mailserv.mta.ca> X-Sender: mculf@mailserv.mta.ca X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.5 (32) Date: Thu, 18 Nov 1999 09:34:10 -0400 To: chemistry@ccl.net From: Miroslava Culf Subject: Summary: Linux for comp.chem. Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Wow! I must be one of the last people in the universe (or at least on this e-mail list) that is not using Linux. Good thing I decided to jump on to this wagon. Thanks to very many people (list of names would make this massage to long for Windows to handle :-)) that send me very helpful information. I'll try to summarize. Overall view was that all the programs for Linux are equally good for Comp.Chem. programs although some are harder to install then others: Red Hat, Slackware, Debian, Caldera, Mandrake 6.1,Caldera OpenLinux 2.2 or higher, Corel Linux are the once mentioned to me. Open Linux is apparently easy to install although a bit more expensive. I decided to go for Corel Linux - it only costs 5$ (+10$ for shipping to Canada !?) and it is supposed to be easy to instal with apparently included options for multi OS. Windows and Linux can run on the same computer and there are several options: A) You install both and decide at the boot time which OS you want to start. All details are covered well in HOWTO's You have one OS running at the time and if you want to use the other you have to reboot the machine. You will be able to see windows partition from linux, but not the other way around (at least not easily...) B) You can install VMware (http://www.vmware.com) software and you have both OS'es running at the same time; one as HOST and other as GUEST OS. C) There are also winlinux and http://www.phatlinux.com/ Programs mentioned for setting up multi OS are: -Partition Magic (it is quite difficult) you can run Linux and Windows98 on the same computer. - System Commander to create multiple partitions and allow you to "switch" between them. - Caldera OpenLinux comes a software ( partition magic) on its CD, that you can launch from windows and it will guide you through the process with a graphical interface and setup your system to be dual bootable from a startup menu.(According to Corel web site Corel Linux should do something similar M.C.) - Wine http://www.winehq.com/ - WABI, - vmware http://www.vmware.com Web sites about Linux: http://www.linux-kheops.com http://www2.linuxjournal.com/lj-issues/issue23/1230.html http://metalab.unc.edu/pub/Linux/docs/faqs/linux-faq/Linux-FAQ BTW, SGI Unveils New Supercomputer based on Linux! http://dailynews.yahoo.com/h/nm/19991116/tc/tech_sgi_2.html www.linux.org www.redhat.com And finally thanks for the warnings about how good and how addictive Linux is- I am certainly looking forward to trying it out. Thanks again, Mira ____________________________________________________________ Miroslava Culf, Ph.D. 65 York St. Computer Services Department/Chemistry Department Mount Allison University Sackville, NB E4L 1E4 Canada e-mail: mculf@mta.ca tel. 506-364-2411 http://www.mta.ca/faculty/science/chem/staff/mculf.htm ____________________________________________________________ From chemistry-request@server.ccl.net Thu Nov 18 03:04:40 1999 Received: from atom.cem.uct.ac.za (atom.cem.uct.ac.za [137.158.165.198]) by server.ccl.net (8.8.7/8.8.7) with SMTP id DAA12602 for ; Thu, 18 Nov 1999 03:04:26 -0500 Received: from bluemoon.cem.uct.ac.za (bluemoon.cem.uct.ac.za [137.158.164.11]) by atom.cem.uct.ac.za (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id BAA27508; Thu, 18 Nov 1999 01:52:45 -0600 Date: Thu, 18 Nov 1999 09:52:45 +0200 From: "Robert B. Best" To: Xavier =?iso-8859-1?Q?Giron=E9s?= cc: chemistry@ccl.net Subject: Re: CCL:Compiling Gaussian under RedHat In-Reply-To: <38325B79.D98F1DF9@stark.udg.es> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=X-UNKNOWN Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id DAA12603 The easiest way to compile gaussian ( 98, at least ) on linux is to use the portland group compilers, available from www.pgroup.com (a trial version is available). Gaussian is configured to compile out of the box with these compilers. ________________________________________ Robert Best Computational Chemistry University of Cape Town South Africa email: rbest@atom.cem.uct.ac.za ________________________________________ On Wed, 17 Nov 1999, Xavier [iso-8859-1] Gironés wrote: > Dear Fellows, > > I wonder if anyone has a Linux script for compiling Gaussian 94/98 on a RedHat > 6.0 machine. I found many scripts to do so in other platforms and systems, but > I did not get the clue for RedHat. > > Any help will be appreciatted. > > Xavier Gironés > Institute of Computational Chemistry > University of Girona > Girona, Spain > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > From chemistry-request@server.ccl.net Thu Nov 18 05:28:44 1999 Received: from bacchus.pc1.uni-duesseldorf.de (root@bacchus.pc1.uni-duesseldorf.de [134.99.152.11]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA13235 for ; Thu, 18 Nov 1999 05:28:43 -0500 Received: from bacchus.pc1.uni-duesseldorf.de (jochen@localhost [127.0.0.1]) by bacchus.pc1.uni-duesseldorf.de (8.8.7/8.8.7) with SMTP id LAA21342; Thu, 18 Nov 1999 11:18:52 +0100 From: Jochen Reply-To: jochen@pc1.uni-duesseldorf.de Organization: Heinrich-Heine-Universität To: Andrea , Miroslava Culf , chemistry@ccl.net Subject: Re: CCL:Linux for comp.chem. Date: Thu, 18 Nov 1999 11:16:47 +0100 X-Mailer: KMail [version 1.0.28] Content-Type: text/plain References: <3.0.5.32.19991117093852.007b3b90@mailserv.mta.ca> <3832CF44.CA3EAE9C@neriserv.chim.unisi.it> In-Reply-To: <3832CF44.CA3EAE9C@neriserv.chim.unisi.it> MIME-Version: 1.0 Message-Id: <99111811185203.21234@bacchus.pc1.uni-duesseldorf.de> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id FAA13236 On Mit, 17 Nov 1999 Andrea wrote: >Miroslava Culf wrote: >> >> Dear All, >> >> I am contemplating to instal Linux on my PC and take advantage of numerous >> free Comp.Chem. software available for Linux. >> What is in your opinion the best version of Linux for use with >> Computational Chemistry software? > >RedHat and SuSe usually works fine, Right. debian as well :-) >> Also, is it possible to somehow keep Windows and run on the same computer >> both programs under Linux and under Windows? > >No, programs that runs under Linux doesn't runs under windows and >viceversa, but you could use both OSes on the same pc; look at >Linux+NT-Loader or Linux+Win95 howto (you could find these and above >informations with a simple internet search). Wrong. There are many ways to run Windows-Programs on an Linux-PC. Look at dosemu, Wine, WABI, vmware, ... -- Jochen Heinrich-Heine-Universität, Institut für Physikalische Chemie I Universitätsstr. 1, Geb. 26.43.02.29, 40225 Düsseldorf, Germany phone 02118113681 fax 02118115195 -- www-public.rz.uni-duesseldorf.de/~jochen Jochen@Uni-Duesseldorf.de -- Jochen.Kuepper@FernUni-Hagen.de -- Kuepper@ACM.org From chemistry-request@server.ccl.net Thu Nov 18 05:35:05 1999 Received: from bacchus.pc1.uni-duesseldorf.de (root@bacchus.pc1.uni-duesseldorf.de [134.99.152.11]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA13286 for ; Thu, 18 Nov 1999 05:35:04 -0500 Received: from bacchus.pc1.uni-duesseldorf.de (jochen@localhost [127.0.0.1]) by bacchus.pc1.uni-duesseldorf.de (8.8.7/8.8.7) with SMTP id LAA21378; Thu, 18 Nov 1999 11:25:36 +0100 From: Jochen Reply-To: jochen@pc1.uni-duesseldorf.de Organization: Heinrich-Heine-Universität To: angelo vargas , Computational Chemistry List Subject: Re: CCL:latex problem with eps files Date: Thu, 18 Nov 1999 11:19:57 +0100 X-Mailer: KMail [version 1.0.28] Content-Type: text/plain References: <38330651.70EF44D4@tech.chem.ethz.ch> In-Reply-To: <38330651.70EF44D4@tech.chem.ethz.ch> MIME-Version: 1.0 Message-Id: <99111811253604.21234@bacchus.pc1.uni-duesseldorf.de> Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id FAA13287 On Mit, 17 Nov 1999 angelo vargas wrote: >I am having difficulties in inserting eps files created by programs >running under windows (such as Origin) Well, that's the "Windows-garbage" :-O You can simply remove the nonstandard stuff in front of the Postscript header that is inserted for Windows sake (up to the "%!PS"). I usually convince people to use the Adobe Generic Postscript printer for Windows to create eps-files, since this does create correct Postscript :-) You can download it at www.adobe.com. >I have already checked the FAQ. What FAQ - this CCL list's FAQ :-? From the TeX-FAQ I would start at http://www.tex.ac.uk/cgi-bin/texfaq2html?keyword=&question=66 -- Jochen Heinrich-Heine-Universität, Institut für Physikalische Chemie I Universitätsstr. 1, Geb. 26.43.02.29, 40225 Düsseldorf, Germany phone 02118113681 fax 02118115195 -- www-public.rz.uni-duesseldorf.de/~jochen Jochen@Uni-Duesseldorf.de -- Jochen.Kuepper@FernUni-Hagen.de -- Kuepper@ACM.org From chemistry-request@server.ccl.net Thu Nov 18 11:59:13 1999 Received: from f04n07.cac.psu.edu (f04s07.cac.psu.edu [128.118.141.35]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA16156 for ; Thu, 18 Nov 1999 11:59:12 -0500 Received: from roar.chem.psu.edu (roar.chem.psu.edu [128.118.172.83]) by f04n07.cac.psu.edu (8.8.7/8.6.12) with ESMTP id LAA136638 for <@ap1.spa.psu.edu:CHEMISTRY@ccl.net>; Thu, 18 Nov 1999 11:49:42 -0500 Received: from localhost (laurent@localhost) by roar.chem.psu.edu (980427.SGI.8.8.8/980728.SGI.AUTOCF) via SMTP id LAA48400 for ; Thu, 18 Nov 1999 11:49:42 -0500 (EST) Date: Thu, 18 Nov 1999 11:49:41 -0500 (EST) From: Laurent Troxler To: CHEMISTRY@ccl.net Subject: Lyx on Mac ? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Bonjour everyone, The Latex interface "Lyx", as far as I know, does not have any version for Macintosh. Does any one know about an other similar interface working on Macintosh ? Thanks for any information. L. Troxler ,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,, @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@/\@@/\@@/\@@@@ Laurent TROXLER / \/ \/ \ 152 Davey Laboratory / /\/ /\/ /\ \ Department of Chemistry \ \/ /\/ /\/ / University Park \ \/\ \/\ \/ Pennsylvania 16802 /\ \/\ \/\ \ E-mail: laurent@roar.chem.psu.edu / /\/ /\/ /\ \ Tel: (814) 863-7591 Fax: (814) 863 8463 \ \/ /\/ /\/ / @@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@\@@/\@@/\@@/@@@ """"""""""""""""""""""""""""""""""""""""""""""""""\/""\/""\/"""" From chemistry-request@server.ccl.net Thu Nov 18 14:54:31 1999 Received: from chem.boisestate.edu (chem10.boisestate.edu [132.178.209.9]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA16906 for ; Thu, 18 Nov 1999 14:54:29 -0500 Received: from chemlab53 (CHEMLAB53.boisestate.edu [132.178.213.119]) by chem.boisestate.edu (8.8.5/8.8.5) with SMTP id MAA21175 for ; Thu, 18 Nov 1999 12:44:33 -0700 Message-Id: <3.0.6.32.19991118125544.00911100@chem.boisestate.edu> X-Sender: bmoritz@chem.boisestate.edu X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Thu, 18 Nov 1999 12:55:44 -0700 To: chemistry@ccl.net From: Benny Moritz Subject: Unix vs. Linux Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hello everyone, I was wondering if anyone would know why I am able to access Gaussian on a digital unix box from outside via X-Windows, but am not able to access Gaussian on a Linux box. The IP addresses for both servers allow my IP address from home, but I can only access the gaussian in Unix, not the one that runs on Linux. I'm using StarNet's X-Windows as my interface from home. Would that have anything to do with it? Ben Moritz Boise State University "Whom the Gods destroy, they first make mad." From chemistry-request@server.ccl.net Thu Nov 18 16:52:51 1999 Received: from NPD1.NPD.UFPE.BR (npd1.npd.ufpe.br [150.161.6.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA17745 for ; Thu, 18 Nov 1999 16:52:38 -0500 From: SILMAR@npd.ufpe.br Received: from npd.ufpe.br by npd.ufpe.br (PMDF V5.1-4 #20469) id <01JIHSFAKX5S002PMI@npd.ufpe.br> for CHEMISTRY@CCL.NET; Thu, 18 Nov 1999 19:46:15 GMT-3 Date: Thu, 18 Nov 1999 19:46:15 +0000 Subject: AM1 ENERGY from G92 To: CHEMISTRY@CCL.NET Message-id: <01JIHSFAL6SY002PMI@npd.ufpe.br> X-VMS-To: CHEMISTRY@CCL.NET MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Dear ccl's, I asked this question once, but i would like to ask again, because i was not clear enough. My problem is how to identify TOTAL ENERGY from AM1 Geometry Optimiozation. In an abinitio output this is easy, since Nuclear Repulsion Energy and Electronic Energy are written. Then, all i have to do is add these two energies. However, in an AM1 output these two energy terms aren't written as clear as in abinitio output. During geometry optimization, in each chosen geometry G92 shows Nuclear repulsion energy and SCF energies until SCF convergence. Besides these two energies terms G92 shows, following SCF converged electronic energy, another energy term which IS NOT THE SUM:SCF converged energy (electronic energy) plus Nuclear Repulsion Energy. So I ask you: What is this energy term? Is it total energy? Or what i should do is simply add SCF energy and Nuclear Repulsion energy and forget the unknown energy term. Thank you guys! So long. From chemistry-request@server.ccl.net Thu Nov 18 17:33:17 1999 Received: from mail.rwth-aachen.de (mail.RWTH-Aachen.DE [137.226.144.9]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA18094 for ; Thu, 18 Nov 1999 17:33:16 -0500 Received: from zosia (zosia.dorf.RWTH-Aachen.DE) by mail.rwth-aachen.de (PMDF V5.1-12 #D3869) with SMTP id <01JII15AJ450000F7E@mail.rwth-aachen.de> for chemistry@ccl.net; Thu, 18 Nov 1999 23:25:23 +0200 Date: Thu, 18 Nov 1999 23:23:39 +0100 From: Krzysztof Radacki Subject: Re: CCL:Unix vs. Linux In-reply-to: <3.0.6.32.19991118125544.00911100@chem.boisestate.edu> X-Sender: kradacki@mail.rwth-aachen.de To: chemistry@ccl.net Message-id: <3.0.6.32.19991118232339.007d8230@mail.rwth-aachen.de> MIME-version: 1.0 X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Content-type: text/plain; charset="us-ascii" At 12:55 PM 11/18/99 -0700, you wrote: >Hello everyone, > > I was wondering if anyone would know why I am able to access Gaussian on a >digital unix box from outside via X-Windows, but am not able to access >Gaussian on a Linux box. The IP addresses for both servers allow my IP >address from home, but I can only access the gaussian in Unix, not the one >that runs on Linux. I'm using StarNet's X-Windows as my interface from >home. Would that have anything to do with it? > >Ben Moritz >Boise State University > Surely is something wrong with your configuration. I'm useing from my PC with the same starnet X-server gaussian on HP, SGI and of course Linux (single processor system, double processor). By the way, you don't need X to access gaussian, it's not graphic application so you can work with ssh, rlogin or telnet. regards Krzys Radacki ___________________---------------------------------------------------- ------------------ e-mail: Krys.Radacki@ac.RWTH-Aachen.DE --- ---------------------------------------------------------------------- From chemistry-request@server.ccl.net Thu Nov 18 18:31:46 1999 Received: from helix.nih.gov (helix.nih.gov [128.231.2.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA18781 for ; Thu, 18 Nov 1999 18:31:45 -0500 Received: (from mn1@localhost) by helix.nih.gov (8.9.1a/8.9.1) id SAA4056429; Thu, 18 Nov 1999 18:22:11 -0500 (EST) Date: Thu, 18 Nov 1999 18:22:10 -0500 From: "M. Nicklaus" To: CHEMISTRY@ccl.net cc: "M. Nicklaus" Subject: New NCI Open Database structure files available Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII As part of our Erlangen/Bethesda Data Services, we have made available new versions of our downloadable bulk files with NCI Open Database structures and biological test data (cancer and AIDS, where available). The following files are available: - 249,081 "0D" structures in SDF format (connection tables). - 249,081 structures in SMILES format. - 249,081 2D structures in SDF format (sort of structure drawings). - 249,081 2D structures plus cancer and AIDS data (where present) in SDF format. - 32,557 2D structures with cancer test data as of August 1999, in SDF format. - 42,689 2D structures with AIDS test data as of October 1999, in SDF format. - 23,031 2D structures in SDF format for which both cancer and AIDS data are available. - 249,071 3D structures in SDF format (CORINA-generated 3D structures). As always, all these files are based on the publicly and freely available data from NCI's Developmental Therapeutics Program (DTP, http://dtp.nci.nih.gov). We collected the structures and biological data from DTP (cancer data as of August 1999, AIDS data as of October 1999), combined them where applicable, and generated SMILES and MDL SD files from this information. The URL is http://cactus.cit.nih.gov/ncidb/download.html Some of these files are large (>100 MB), even in their compressed format. Please let me know if there are any problems with the downloads and/or the files. Marc ------------------------------------------------------------------------ Marc C. Nicklaus National Institutes of Health E-mail: mn1@helix.nih.gov Bldg 37, Rm 5B29 Phone: (301) 402-3111 37 Convent Dr, MSC 4255 Fax: (301) 496-5839 BETHESDA, MD 20892-4255 USA http://rex.nci.nih.gov/RESEARCH/basic/medchem/mcnbio.htm Laboratory of Medicinal Chemistry, National Cancer Institute ------------------------------------------------------------------------