From chemistry-request@server.ccl.net Sat Apr 14 13:00:53 2001 Received: from ksmail.netcologne.de ([194.8.194.97]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3EH0nC24731 for ; Sat, 14 Apr 2001 13:00:52 -0400 Received: from cosmologic.de (dial-213-168-89-140.netcologne.de [213.168.89.140]) by ksmail.netcologne.de (8.9.3/8.9.3) with ESMTP id TAA00842; Sat, 14 Apr 2001 19:00:37 +0200 (MET DST) Message-ID: <3AD882CD.358E646D@cosmologic.de> Date: Sat, 14 Apr 2001 19:03:09 +0200 From: "Dr. Andreas Klamt" Organization: COSMOlogic GmbH&CoKG X-Mailer: Mozilla 4.7 [de] (Win98; I) X-Accept-Language: en,pdf MIME-Version: 1.0 To: Alexey Lagunin CC: chemistry@server.ccl.net, CHMINF-L@LISTSERV.INDIANA.EDU, qsar_society@msi.com Subject: Re: CCL:Solubility of substance in water, ethanol, methanol and DMSO? References: <3AD71C07.3C715CA1@ibmh.msk.su> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Alexey, our COSMOtherm software, which is based on DFT/COSMO calculations can just do these calculations. You only have to do the DFT/COSMO calulations (with DMol, Turbomole, or very soon with Gaussian) for the solutes and for the solvents, and then COSMOtherm can do solubility calculations within a second. Unfortunately it is not free. We are a small startup company and we are living from these developments. Best regards Andreas Alexey Lagunin schrieb: > > Dear Colleges, > > Could you advise me if there is any software, which can estimate the > solubility of substance in water, ethanol, methanol and DMSO on the > basis of structural formulae? And is there any one at free Internet > access? > > Please, send your answers to Alexey Lagunin: alex@ibmh.msk.su > > Thank you in advance. > > -= 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 -- -------------------------------------------------------------------------------- Dr. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: 49-2171-73168-1 Fax: ...-9 e-mail: andreas.klamt@cosmologic.de web: www.cosmologic.de -------------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics -------------------------------------------------------------------------------- From chemistry-request@server.ccl.net Sun Apr 15 01:45:40 2001 Received: from mx1.ustc.edu.cn ([202.38.64.56]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3F5i6C26394 for ; Sun, 15 Apr 2001 01:44:20 -0400 Received: from BOC4 ([202.38.66.112]) by mx1.ustc.edu.cn (8.8.7/8.8.6) with SMTP id OAA11557 for ; Sun, 15 Apr 2001 14:21:09 -0800 Message-ID: <002a01c0c56e$7dbebae0$704226ca@boc.ustc.edu.cn> Reply-To: "benny" From: "benny" To: Subject: which level raid can give higher rate of date transfer in gaussian job. Date: Sun, 15 Apr 2001 13:39:50 +0800 Organization: ustc Dear CCl's : Is there anybody use a workstation including RAID SCIS hard disk to run Gaussian98 by linux operation system.Now, I meet this problem. I can't conform which level RAID will be most rapidly. I all have eight pieces hard disk.Each capability is 36G. My current configuration is that the first and the second one be setted as "RAID 1". It seemed as one logical driver.perhaps I name it as "A".then,the third and the fourth one,will be "B".as well as "C" "D".Now there all are four logical dirver:A,B,C,D. I config those four driver at level of "RAID 0". If somebody have other suggestion, pleaes tell me.Thanks very much. Because of the large .rwf(almost 3-4G), I think the striping block will effect the rate of date transfer obviously.Now my setting is 64KB.Perhaps it isn't suitable. Best Wishes. Benny. From chemistry-request@server.ccl.net Sun Apr 15 10:58:33 2001 Received: from mail.rpi.edu (root@[128.113.22.40]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3FEwXC08027 for ; Sun, 15 Apr 2001 10:58:33 -0400 Received: from webmail.rpi.edu (webmail.rpi.edu [128.113.26.21]) by mail.rpi.edu (8.11.3/8.11.3) with ESMTP id f3FEwW698666; Sun, 15 Apr 2001 10:58:32 -0400 Message-Id: <200104151458.f3FEwW698666@mail.rpi.edu> Content-Type: text/plain Content-Disposition: inline To: chemistry@ccl.net From: regek@rpi.edu Cc: regek@rpi.edu X-Originating-Ip: 128.113.160.224 Mime-Version: 1.0 Reply-To: regek@rpi.edu Date: Sun, 15 Apr 2001 10:58:32 EDT X-Mailer: EMUmail 4.00 Subject: Cube calculations in Gaussian 94 Hi everybody, I'm trying to get the HOMO for formaldehyde using cube calculations in g94. I get the following message during the course of the run: fmt:read unexpected character apparent state:unit 5 named /tmp/g94-45373.inp last format (i5,4f12.6) Unit 5 is a sequential formatted external file ***Execution terminated*** Please let me know how this can be rectified. Thanking you in advance, Kaushal Rege, Rensselaer Polytechnic Institute. From chemistry-request@server.ccl.net Sun Apr 15 13:28:01 2001 Received: from smtp.popsite.net ([216.126.128.17]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3FHS1C08398 for ; Sun, 15 Apr 2001 13:28:01 -0400 Received: from Hppav (06-070.008.popsite.net [209.69.76.70]) by smtp.popsite.net (Postfix) with SMTP id B67555089A for ; Sun, 15 Apr 2001 12:27:46 -0500 (CDT) Message-ID: <000501c0c5d1$6b4b2f20$464c45d1@icdc.com> From: "Jim Kress" To: References: <200104151458.f3FEwW698666@mail.rpi.edu> Subject: Re: CCL:Cube calculations in Gaussian 94 Date: Sun, 15 Apr 2001 13:27:59 -0400 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4522.1200 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4522.1200 I'd suggest you post your input file. Otherwise, it's hard to diagnose your problem. Jim ----- Original Message ----- From: To: Cc: Sent: Sunday, April 15, 2001 10:58 AM Subject: CCL:Cube calculations in Gaussian 94 > > Hi everybody, > > I'm trying to get the HOMO for formaldehyde using cube calculations in g94. > > I get the following message during the course of the run: > > fmt:read unexpected character > apparent state:unit 5 named /tmp/g94-45373.inp > last format (i5,4f12.6) > Unit 5 is a sequential formatted external file > ***Execution terminated*** > > Please let me know how this can be rectified. Thanking you in advance, > > Kaushal Rege, > Rensselaer Polytechnic Institute. > > > > > > -= 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 > > > >