From chemistry-request@server.ccl.net Fri Nov 9 01:15:14 2001 Received: from century.fen.bilkent.edu.tr ([139.179.97.100]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fA96F4B01655 for ; Fri, 9 Nov 2001 01:15:12 -0500 Received: from pinar (pinar [139.179.97.99]) by century.fen.bilkent.edu.tr (8.9.1/8.9.1) with ESMTP id IAA01959 for ; Fri, 9 Nov 2001 08:12:26 +0200 (EET) Date: Fri, 9 Nov 2001 08:24:32 +0200 (EET) From: Ulrike Salzner X-Sender: salzner@pinar To: ccl Subject: G98/Linux 7 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Linux users, I have compiled G98 Rev. A7 with Linux Redhat 6.0. Now I upgraded to Redhat 7.1 and copied the executables from the old system to the new one. It runs fine. I am wondering whether the performance would be better, if I recompiled the code. Do I waste computer time? Are there any other problems with this procedure? Apart from that, I have problems configuring Redhat 7.1 for using telnet and ftp. I can telnet and ftp from the machine but not into it. The error is always: connection refused. With the /etc/hosts.allow and hosts.deny files, I was not successful. Does anyone no what I have to change? (I have installed the server package.) I know that the main problem is my lack of experience. For this reason I purchased Redhat 7.1 Deluxe Edition in the hope that there will be good documentation, but there is not very much beyond the stuff I knew already. In our bookstore, I found Redhat Linux Unleashed. It looks great to me. Unfortunately, it is Redhat 6. Is there a new addition of this book or is something coming out soon? Would Redhat 6 still be useful or are there too many changes, especially in configuring security? Thanks in advance for suggestions. Ulrike Salzner =================================================================== Dr. Ulrike Salzner Associate Professor Department of Chemistry Tel.: (312) 290-2122 Bilkent University Fax.: (312) 266-5097 06533 Bilkent, Ankara e-mail: salzner@fen.bilkent.edu.tr Turkey ==================================================================== From chemistry-request@server.ccl.net Fri Nov 9 01:50:23 2001 Received: from ccl.net ([192.148.249.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fA96oNB03219 for ; Fri, 9 Nov 2001 01:50:23 -0500 Received: from arlen.ccl.net (arlen.ccl.net [192.148.249.10]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id BAA09718; Fri, 9 Nov 2001 01:46:09 -0500 (EST) Date: Fri, 9 Nov 2001 01:46:09 -0500 (EST) From: Jan Labanowski To: Ulrike Salzner cc: ccl Subject: Re: G98/Linux 7 In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 9 Nov 2001, Ulrike Salzner wrote: > Dear Linux users, > I have compiled G98 Rev. A7 with Linux Redhat 6.0. Now I upgraded to > Redhat 7.1 and copied the executables from the old system to the new one. > It runs fine. I am wondering whether the performance would be better, if I > recompiled the code. Do I waste computer time? Are there any other > problems with this procedure? > Apart from that, I have problems configuring Redhat 7.1 for using telnet > and ftp. I can telnet and ftp from the machine but not into it. The error > is always: connection refused. With the /etc/hosts.allow and hosts.deny > files, I was not successful. Does anyone no what I have to change? (I > have installed the server package.) Get 7.2 and you will have ext3 Linux file system which is supposedly better. The 7.1 has the same ext2 as 6.0. Maybe some IDE drivers are better, but not much. You should have waited a month longer {:-)} As to ftp and telnet... They know what they are doing... You should not use ftp and telnet. You should use scp and ssh. ============================================================= If you use ftp and telnet, and you are not a guru, the hackers will shred your computer to pieces in no time... (and you will also be eaten alive). Just do man ssh and man scp and you will have known... But if you absolutely have to: Log in as root: cd /etc/rc.d/init.d chkconfig --del iptables chkconfig --del ipchains ./iptables stop ./ipchains stop cd /etc/xinetd.d vi wu-ftpd change: disable = yes to disable = no vi telent change: disable = yes to disable = no reboot the machine. Then it will probably still not work, since I forgot about something (:-)}. Just give some person, who knows Linux and whom you trust, a root password and he/she will fix it for you {:-)}. > > Thanks in advance for suggestions. > > Ulrike Salzner > =================================================================== > > Dr. Ulrike Salzner > Associate Professor > Department of Chemistry Tel.: (312) 290-2122 > Bilkent University Fax.: (312) 266-5097 > 06533 Bilkent, Ankara e-mail: salzner@fen.bilkent.edu.tr > Turkey > > ==================================================================== > Jan K. Labanowski | phone: 614-292-9279, FAX: 614-292-7168 Ohio Supercomputer Center | Internet: jkl@ccl.net 1224 Kinnear Rd, | http://www.ccl.net/chemistry.html Columbus, OH 43212-1163 | http://www.ccl.net/ From chemistry-request@server.ccl.net Fri Nov 9 10:12:35 2001 Received: from mail.nalcoexxon.com ([12.5.205.5]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fA9FCZB13964 for ; Fri, 9 Nov 2001 10:12:35 -0500 Received: from eslhub01.nalcoexxon.com ([192.168.52.7]) by mail.nalcoexxon.com (Lotus Domino Release 5.07a) with ESMTP id 2001110909011249:3108 ; Fri, 9 Nov 2001 09:01:12 -0800 Received: from eslmal01.nalcoexxon.com ([172.22.0.117]) by eslhub01.nalcoexxon.com (Lotus Domino Release 5.07a) with ESMTP id 2001110909085188:654 ; Fri, 9 Nov 2001 09:08:51 -0600 X-Priority: 3 (Normal) Subject: polyoxyalkylene crystal structures To: CHEMISTRY@ccl.net From: "Goutam Das" Date: Fri, 9 Nov 2001 09:05:31 -0600 Message-ID: MIME-Version: 1.0 X-MIMETrack: Serialize by Router on ESLMAL01/SRV/US/NEEC(Release 5.0.7 |March 21, 2001) at 11/09/2001 09:05:32 AM, Itemize by SMTP Server on ESLHUB01/SRV/US/NEEC(Release 5.07a |May 14, 2001) at 11/09/2001 09:08:51 AM, Serialize by Router on ESLHUB01/SRV/US/NEEC(Release 5.07a |May 14, 2001) at 11/09/2001 09:09:00 AM, Serialize complete at 11/09/2001 09:09:00 AM, Itemize by SMTP Server on ESLWEB01/SRV/US/NEEC(Release 5.07a |May 14, 2001) at 11/09/2001 09:01:12 AM, Serialize by Router on ESLWEB01/SRV/US/NEEC(Release 5.07a |May 14, 2001) at 11/09/2001 09:01:20 AM, Serialize complete at 11/09/2001 09:01:20 AM Content-type: text/plain; charset=us-ascii Hello CCLers: I am looking for references for crystal structures of acyclic dialkyl terminated polyoxyalkylene esters/ethers/alcohols/adducts with n-alkane crystal str data, etc & would deeply appreciate any pointers. These have been successfully used as wax crystal modifiers and therefore the crystal str data would be helpful. From chemistry-request@server.ccl.net Fri Nov 9 10:55:24 2001 Received: from gip.u-picardie.fr ([193.49.184.17]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fA9FtNB15088 for ; Fri, 9 Nov 2001 10:55:23 -0500 Received: from labo5 (labo5.sa.u-picardie.fr [195.83.150.83]) by gip.u-picardie.fr (Postfix) with SMTP id 1389C7E5B for ; Fri, 9 Nov 2001 16:55:21 +0100 (CET) X-Sender: fyd-phar@mailx.u-picardie.fr X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: Francois Dupradeau Subject: Gaussian: Born solvation model Message-Id: <20011109155521.1389C7E5B@gip.u-picardie.fr> Date: Fri, 9 Nov 2001 16:55:21 +0100 (CET) Dear All, I think it is possible to get solvation energy of models in Gaussian based on the Born model of solvation (by a continuum dielectric). Using this approach do we get the total energy (Egaz_phase + Esolvation) or ONLY the solvation energy (Esolvation) in the Gaussian ouputs ? (We do not have Gaussian in the lab for the moment) Thanks, Best regards, FyD From chemistry-request@server.ccl.net Fri Nov 9 11:28:54 2001 Received: from mail.chem.tamu.edu (IDENT:root@[165.91.176.8]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fA9GSsB15925 for ; Fri, 9 Nov 2001 11:28:54 -0500 Received: from [165.91.177.32] (account yubofan HELO mail.chem.tamu.edu) by mail.chem.tamu.edu (CommuniGate Pro SMTP 3.5b3) with ESMTP id 670182; Fri, 09 Nov 2001 10:22:40 -0600 Sender: yubo@ccl.net Message-ID: <3BEC0455.34B13F76@mail.chem.tamu.edu> Date: Fri, 09 Nov 2001 10:29:09 -0600 From: Yubo Fan Organization: Chemistry Department, Texas A&M University X-Mailer: Mozilla 4.7C-SGI [en] (X11; I; IRIX64 6.5 IP28) X-Accept-Language: en MIME-Version: 1.0 To: Ulrike Salzner CC: ccl Subject: Re: CCL:G98/Linux 7 References: Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id fA9GSsB15926 Please check the following homepage: http://kb.redhat.com/view.php?eid=183 Ulrike Salzner wrote: > Dear Linux users, > I have compiled G98 Rev. A7 with Linux Redhat 6.0. Now I upgraded to > Redhat 7.1 and copied the executables from the old system to the new one. > It runs fine. I am wondering whether the performance would be better, if I > recompiled the code. Do I waste computer time? Are there any other > problems with this procedure? > > Apart from that, I have problems configuring Redhat 7.1 for using telnet > and ftp. I can telnet and ftp from the machine but not into it. The error > is always: connection refused. With the /etc/hosts.allow and hosts.deny > files, I was not successful. Does anyone no what I have to change? (I > have installed the server package.) > > I know that the main problem is my lack of experience. For this reason I > purchased Redhat 7.1 Deluxe Edition in the hope that there will be good > documentation, but there is not very much beyond the stuff I knew already. > In our bookstore, I found Redhat Linux Unleashed. It looks great to me. > Unfortunately, it is Redhat 6. Is there a new addition of this book or is > something coming out soon? Would Redhat 6 still be useful or are there too > many changes, especially in configuring security? > > Thanks in advance for suggestions. > > Ulrike Salzner > =================================================================== > > Dr. Ulrike Salzner > Associate Professor > Department of Chemistry Tel.: (312) 290-2122 > Bilkent University Fax.: (312) 266-5097 > 06533 Bilkent, Ankara e-mail: salzner@fen.bilkent.edu.tr > Turkey > > ==================================================================== > > -= 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 -- ============================================================ Yubo Fan Email: yubofan@mail.chem.tamu.edu Department of Chemistry Tel: 1-979-845-7222 Texas A&M University College Station, TX 77843 ============================================================ From chemistry-request@server.ccl.net Fri Nov 9 11:39:17 2001 Received: from nenuphar.saclay.cea.fr ([132.166.192.7]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fA9GdHB16204 for ; Fri, 9 Nov 2001 11:39:17 -0500 Received: from muguet.saclay.cea.fr (muguet.saclay.cea.fr [132.166.192.6]) by nenuphar.saclay.cea.fr (8.9.1a/8.9.1/CEAnet-relay-5.0.D20+Y2K) with ESMTP id RAA13270 for ; Fri, 9 Nov 2001 17:39:28 +0100 (MET) Received: from villon.saclay.cea.fr (villon.saclay.cea.fr [132.166.78.1]) by muguet.saclay.cea.fr (8.9.1a/8.9.1/CEAnet-relay-5.2.D20+Y2K) with SMTP id RAA15254 for ; Fri, 9 Nov 2001 17:38:50 +0100 (MET) Received: by villon.saclay.cea.fr (SMI-8.6/CEANET.2.0.1+P1) id RAA07144; Fri, 9 Nov 2001 17:32:28 +0100 Received: from daniel(192.168.2.126) by villon.saclay.cea.fr via smap (3.2) id xma007137; Fri, 9 Nov 01 17:31:59 +0100 Received: from localhost by daniel.saclay.cea.fr (8.8.8/1.1.22.3/23Aug99-0215PM) id RAA0000028995; Fri, 9 Nov 2001 17:37:21 GMT Date: Fri, 9 Nov 2001 17:37:19 +0000 (WET) From: Massimo Marchi To: chemistry@ccl.net Subject: How to get the solvation No. from accessible surface Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, I have seen in literature that to get the total number of water molecules solvating a protein, some people compute the solvent accessible surface (in some way) in A^2 and divide by 15 A^2. Does anybody know the origin of this "magic" number? Thank you beforehands Massimo MARCHI ========================================================================= = Dr. Massimo MARCHI marchi@villon.saclay.cea.fr = = = = Centre D'Etudes de Saclay, Section de Biophysique = = Gif-sur-Yvette, Paris, FRANCE = = = = = ========================================================================= From chemistry-request@server.ccl.net Fri Nov 9 11:40:48 2001 Received: from wb486.ch.pwr.wroc.pl ([156.17.2.50]) by server.ccl.net (8.11.6/8.11.0) with SMTP id fA9GelB16249 for ; Fri, 9 Nov 2001 11:40:47 -0500 Received: by wb486.ch.pwr.wroc.pl via smail with stdio id for chemistry@ccl.net; Fri, 9 Nov 2001 16:50:22 +0100 (MET) (Smail-3.2 1996-Jul-4 #16 built 1998-Dec-01) Message-Id: Date: Fri, 9 Nov 2001 16:50:22 +0100 (MET) From: zalesny@wb486.ch.pwr.wroc.pl (Robert Zalesny) To: alec@pesto.q1.fcen.uba.ar, chemistry@ccl.net Subject: Re: No Subject Given By The Author The method that you wanted to use for geometry optimization is very expensive. My advice is to use IEFPCM instead. It would be better to exlude cavitation and dispersion during geometry optimization (as a matter of fact these two copmponents tend to cancel very often). If you use GAUSSIAN program it can be achieved by the use of NODIS and NOCAV keywords. For optimized geometry you can calculate dG with cav. and disp. Robert Zalesny Quantum Chemistry Group Wroclaw University of Technology From chemistry-request@server.ccl.net Fri Nov 9 09:44:33 2001 Received: from sims.csuohio.edu ([137.148.5.58]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fA9EiXB13304 for ; Fri, 9 Nov 2001 09:44:33 -0500 Received: from artscipub218-87 (artscipub218-87.dhcp.csuohio.edu [137.148.218.87]) by sims.csuohio.edu (Sun Internet Mail Server sims.4.0.1999.09.28.17.31.p2) with ESMTP id <0GMJ00BBYFU0AR@sims.csuohio.edu> for chemistry@ccl.net; Fri, 9 Nov 2001 09:49:12 -0500 (EST) Date: Fri, 09 Nov 2001 09:44:42 -0500 From: Deley Sulton Subject: 3-D glasses To: chemistry@ccl.net Message-id: <4F76E99C-D520-11D5-8AF9-0003934FCAB2@csuohio.edu> MIME-version: 1.0 X-Mailer: Apple Mail (2.472) Content-type: text/plain; format=flowed; charset=US-ASCII Content-transfer-encoding: 7BIT Hi Guys, I am looking for some high quality red/blue 3-D glasses for viewing large molecule dynamics in Spartan and other programs with 3-D capabilities. If anyone knows of a company which carries this, please let me know. Thanks, Deley Sulton From chemistry-request@server.ccl.net Fri Nov 9 13:34:40 2001 Received: from server.ttpharma.com ([216.237.220.134]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fA9IYeB18975 for ; Fri, 9 Nov 2001 13:34:40 -0500 Received: from jerome ([192.168.4.31]) by server.ttpharma.com (8.11.1/8.11.1) with SMTP id fA9IkgB20646; Fri, 9 Nov 2001 12:46:42 -0600 From: "Jerome Baudry" To: "'Massimo Marchi'" , Subject: RE: How to get the solvation No. from accessible surface Date: Fri, 9 Nov 2001 13:46:40 -0500 Message-ID: <000501c1694e$df239060$1f04a8c0@ttpharma.com> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook CWS, Build 9.0.2416 (9.0.2910.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4807.1700 In-Reply-To: Hi Massimo This number comes from a (very) crude approximation of the water/protein interaction surface. In tetrahedral H-bonded water , the H-H intramolecular is ~ 2A (very approximated) and the (O)H...O intermolecular linear H-bond distance is ~1.86 A. One water molecule would fill a 'cube' in space of a side area of (1.86+2)^2 = 14.89 A^2. If you make the assumption that you can project this surface in an orthogonal fashion on the surface of the protein (assuming it is locally planar), you would have one water per 15 A^2 of protein surface. Ciao, Jerome ***************************************** Jerome Baudry, Ph.D. Research Scientist, Computational Chemistry TransTech Pharma, Inc. 4170 Mendenhall Oaks Pwky, Suite 110 High Point, NC, 27265 http://www.ttpharma.com jbaudry@ttpharma.com tel: (336) 841-0300 #120 fax: (336) 841-0310 > -----Original Message----- > From: Computational Chemistry List > [mailto:chemistry-request@ccl.net]On > Behalf Of Massimo Marchi > Sent: Friday, November 09, 2001 12:37 PM > To: chemistry@ccl.net > Subject: CCL:How to get the solvation No. from accessible surface > > > Dear all, > > I have seen in literature that to get the total number of water > molecules solvating a protein, some people compute the solvent > accessible surface (in some way) in A^2 and divide by 15 A^2. Does > anybody know the origin of this "magic" number? > > Thank you beforehands > > Massimo MARCHI > > ============================================================== > =========== > = Dr. Massimo MARCHI > marchi@villon.saclay.cea.fr = > = > = > = Centre D'Etudes de Saclay, Section de Biophysique > = > = Gif-sur-Yvette, Paris, FRANCE > = > > > From chemistry-request@server.ccl.net Fri Nov 9 05:18:39 2001 Received: from orionl0.ccf.auth.gr ([155.207.199.31]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fA9AIdB08528 for ; Fri, 9 Nov 2001 05:18:39 -0500 Received: from chem011 (chem011.chem.auth.gr [155.207.64.94]) by orionl0.ccf.auth.gr (8.11.6/8.11.4/8.11.4) with SMTP id fA9AIZq05493 for ; Fri, 9 Nov 2001 12:18:35 +0200 (EET) Organization: Message-ID: <001401c16907$8bf79270$5e40cf9b@chem.auth.gr> From: "temper" To: Subject: NMR_MP2 [???] Date: Fri, 9 Nov 2001 12:16:06 +0200 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0011_01C16918.4EBF3550" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 This is a multi-part message in MIME format. ------=_NextPart_000_0011_01C16918.4EBF3550 Content-Type: text/plain; charset="iso-8859-7" Content-Transfer-Encoding: quoted-printable I started a project on NMR ab initio calculations with GAUSSIAN 98W = A.11.=20 I haven't problem with DFT and HF methods, but i cann't run NMR with=20 MP2 [#p mp2/6-311+(2d,p) nmr].=20 WHY? (I have an Athlon Thunderbird 1GHz with 256 MB memory) Can anyone give me an advice? Thanks in advance. Postgraduate (Ph.D) Student Vasilios I. Teberekidis Laboratory of Applied Quantum Chemistry=20 Aristotle University of Thessaloniki (Greece) Tel.:(+30 31) 99 78 20 +30937 66 18 18 E-mail: temper@chem.auth.gr www: http://users.auth.gr/temper ------=_NextPart_000_0011_01C16918.4EBF3550 Content-Type: text/html; charset="iso-8859-7" Content-Transfer-Encoding: quoted-printable
I started a project=20 on NMR ab initio calculations with = GAUSSIAN=20 98W A.11.
I haven't problem with DFT = and HF=20 methods, but i cann't=20 run NMR with
MP2 [#p=20 mp2/6-311+(2d,p) nmr]. 
 WHY? (I have an Athlon Thunderbird 1GHz with = 256 MB=20 memory)
Can anyone give me an=20 advice?
Thanks in = advance.
 
 
 
Postgraduate (Ph.D) = Student
Vasilios=20 I. Teberekidis
Laboratory of Applied Quantum Chemistry
Aristotle=20 University of Thessaloniki (Greece)
Tel.:(+30 31) 99 78=20 20
        +30937 66 18 = 18
E-mail: temper@chem.auth.gr
www: http://users.auth.gr/temper
------=_NextPart_000_0011_01C16918.4EBF3550-- From chemistry-request@server.ccl.net Fri Nov 9 07:28:23 2001 Received: from netsgo.com ([211.39.34.130]) by server.ccl.net (8.11.6/8.11.0) with SMTP id fA9CSMB10768 for ; Fri, 9 Nov 2001 07:28:23 -0500 Received: from unknown[203.253.20.181] (envelope sender: ) by 211.39.34.130 (TERRACE MAILCENTER) with ESMTP for ; Fri, 09 Nov 2001 21:26:52 KST +0900 Message-ID: <068c01c16918$c43ae450$b514fdcb@cbi2> From: =?ks_c_5601-1987?B?wMy8urGk?= To: Subject: ADME database Date: Fri, 9 Nov 2001 21:19:22 +0900 MIME-Version: 1.0 Content-Type: text/plain; charset="ks_c_5601-1987" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2600.0000 Disposition-Notification-To: =?ks_c_5601-1987?B?wMy8urGk?= X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id fA9CSNB10769 Dear all, I am looking for ADME databases with associated absorption and metabolism data (Caco-2 cell, MDCK, BBB, cytochrome P450s inhibition, and so on). Free or commercial it does not matter. Any help? I thank you all in advance for your answers. Sung Kwang Lee =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= Sung Kwang Lee Ph.D. Analytical Chemistry Chem & Bioinformatics Team Computed Aided Molecular Design Center(CAMD) SoongSil University 1-1, Sangdo-5-dong, Dongjak-Ku Seoul 156-743, Korea Phone:82-2-820-0818 Fax:82-2-825-1795 E-mail: leesk@qspr.pe.kr =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@server.ccl.net Fri Nov 9 16:32:20 2001 Received: from magnum.cooper.edu ([199.98.16.4]) by server.ccl.net (8.11.6/8.11.0) with SMTP id fA9LWKB22121 for ; Fri, 9 Nov 2001 16:32:20 -0500 Received: from robin.cooper.edu by magnum.cooper.edu with SMTP id AA20551 (5.65c/IDA-1.4.4 for ); Fri, 9 Nov 2001 16:32:12 -0500 Received: from localhost by robin.cooper.edu (SMI-8.6/SMI-SVR4) id QAA09672; Fri, 9 Nov 2001 16:32:11 -0500 Date: Fri, 9 Nov 2001 16:32:11 -0500 (EST) From: "Robert Q. Topper" To: chemistry@ccl.net Cc: topper@cooper.edu Subject: ECCC8 Call for Papers Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII ECCC8 Announcement and Call for Papers Dear colleagues, We are pleased to notify you that the Eighth Electronic Computational Chemistry Conference (ECCC8) will be held March 4 - April 1 2002, entirely on the Internet, at http://eccc8.cooper.edu . Registration is now open and abstracts may now be submitted online after registration. As in previous years, the conference is multidisciplinary and covers all aspects of computational and theoretical chemistry, as well as computational molecular biology, computational and theoretical molecular and atomic physics, visualization, cheminformatics and the history of computational chemistry. Participants will be able to view the presentations and discuss them entirely through a web browser. As with the previous seven ECCCs, ECCC8 has NO registration fee and is a completely virtual, online conference. Abstracts for all contributions to ECCC8 will be reviewed by the Scientific Organizing Committee to insure novelty, scientific value, and appopriateness for inclusion in the conference. Presentations must be made in HTML format, and ideally will take full advantage of the interactive nature of the World-Wide Web to present their findings and conclusions. In addition to completed work, work in progress is also acceptable for an ECCC8 presentation. Authors may choose to either serve their contributions from their own local web site, or may request us to upload them to the ECCC8 server. Uploaded contributions will be removed from the ECCC8 server at the end of ECCC8. All authors are additionally encouraged to submit their work for peer review and subsequent publication in the ECCC8 Proceedings. Current plans call for the Proceedings to be published in Theoretical Chemistry Accounts, with the accompanying presentations permanently archived on TCA's web site. This peer review will be separate from, and in addition to, the review of abstracts for the presentations. Detailed general information on Theoretical Chemistry Accounts can be found at the TCA web site: http://link.springer.de/link/service/journals/00214/index.htm As in ECCC7, a single weeklong "interactive" session will be part of the conference. This session will be held via asynchronous postings of questions to the conference site, which authors can choose to receive either at the site, at their personal email account, or both. All authors must commit to having at least one co-author available (i.e. checking the discussion board at least daily) during the "interactive" session to provide timely responses (within approximately 24 hours) to any questions that conferees may have about their online presentation. Failure to participate fully in the interactive session may result in a presentation being withdrawn from the conference. Important dates for ECCC8 are: November 9, 2001 - Registration opens; call for papers January 18, 2002 - Abstracts of "posters" due February 27, 2002 - Final "posters" due March 4, 2002 - Conference begins March 18, 2002 - Interactive Session begins March 24, 2002 - Interactive Session ends April 1, 2002 - ECCC8 ends April 30, 2002 - Contributions to proceedings due from authors Please note that the deadline for receipt of an abstract for the conference is January 18, 2002. Please also note that "posters" which are not completely ready by the beginning of the conference may be considered to be withdrawn. Complete details on how the conference will operate, abstract submission, and conference registration will be found at http://eccc8.cooper.edu We invite all interested parties to contribute to ECCC8 and participate! Please share this announcement with your colleagues and post it wherever appropriate so that ECCC can continue to thrive and be a vital meeting for the international computational chemistry community. Also, please feel free to email us at topper@cooper.edu with your questions or comments. Robert Topper, Department of Chemistry Chris Lent, Brooks Design Center Bob Hopkins, Cooper Union Computer Center School of Engineering The Cooper Union for the Advancement of Science and Art 51 Astor Place New York, NY 10003 From chemistry-request@server.ccl.net Fri Nov 9 19:07:02 2001 Received: from kineo.bowdoin.edu ([139.140.14.35]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id fAA072B27292 for ; Fri, 9 Nov 2001 19:07:02 -0500 Received: from arctos.Bowdoin.EDU ([139.140.14.33]) by kineo.bowdoin.edu (Netscape Messaging Server 4.15) with ESMTP id GMK5NN00.AK7 for ; Fri, 9 Nov 2001 19:06:59 -0500 Date: Fri, 9 Nov 2001 19:06:59 -0500 (EST) From: "Ha-Yeon Cheong" To: chemistry@ccl.net Subject: Compling Gaussian98 on Redhat 6.2 Dual PIII SMP machine. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL folks, Our department has a dual PIII SMP Machine running Redhat 6.2. We downloaded the BLAS Library that Gaussian recommended and added thread support in the g98.make file. But my jobs keep dying after some time for nproc=1 and for nproc=2, the job doesn't even run (cpu load=0). I've seen problems like this posted all the time in CCL, but there doesn't seem to be a straightforward solution. Does anybody have any idea how to fix this? Even better, does somebody have a g98.makefile or i386.makefile that they managed to compile for an SMP machine? Any help will be much appreciated. Yours, Ha-Yeon Cheong