From chemistry-request@server.ccl.net Fri Jun 23 14:31:40 2000 Received: from tigre.ucb.br (tigre.ucb.br [200.236.72.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA24637 for ; Fri, 23 Jun 2000 14:31:29 -0400 Received: from prg-quimica-02 (country.ucb.br [200.236.72.12]) by tigre.ucb.br (AIX4.3/UCB 8.8.8/8.8.8-DM) with SMTP id QAA39392 for ; Fri, 23 Jun 2000 16:32:06 -0200 Message-ID: <000d01bfdd3a$f69d2a40$02aa000a@prg-quimica-02.ucb.br> From: "Carlos Frederico" To: Subject: problems with G98W Date: Fri, 23 Jun 2000 14:46:30 -0300 Dear all, recently, I'm triyng to do a CBS-APNO on ethanol. But the jot crashes on the 3rd step (QCISD/6-311G(d,p) opt), and the output file reads in the last line the word writwa. Any guesses? What happened? Thanks. Carlos F. S. Castro From chemistry-request@server.ccl.net Fri Jun 23 14:59:57 2000 Received: from pc142.iq.ufrj.br (pc142.iq.ufrj.br [146.164.30.142]) by server.ccl.net (8.8.7/8.8.7) with SMTP id OAA24710 for ; Fri, 23 Jun 2000 14:59:54 -0400 Received: (from emerson@localhost) by pc142.iq.ufrj.br (8.6.11/8.6.9) id PAA06965 for chemistry@ccl.net; Fri, 23 Jun 2000 15:12:37 GMT Date: Fri, 23 Jun 2000 15:12:37 GMT From: Emerson Lima Message-Id: <200006231512.PAA06965@pc142.iq.ufrj.br> To: chemistry@ccl.net Hello all! I'm searchig for molecular modeling programs that performance conjugate QM/MM calculations. Free softwares are specially wellcome. Could you suggest me some of these programs? Thank you: Emerson Lima. Rio de Janeiro, Brazil. eslima@iq.ufrj.br From chemistry-request@server.ccl.net Fri Jun 24 15:29:35 2000 Received: from smtp10.atl.mindspring.net (smtp10.atl.mindspring.net [207.69.200.246]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA30797 for ; Sat, 24 Jun 2000 15:28:03 -0400 Received: from quantumnt (user-2injk1a.dialup.mindspring.com [165.121.208.42]) by smtp10.atl.mindspring.net (8.9.3/8.8.5) with SMTP id PAA06654; Sat, 24 Jun 2000 15:27:53 -0400 (EDT) Message-ID: <002101bfde12$4bc4f5c0$0300a8c0@mindspring> Reply-To: "Jim Kress" From: "Jim Kress" To: "Carlos Frederico" , References: <000d01bfdd3a$f69d2a40$02aa000a@prg-quimica-02.ucb.br> Subject: Re: CCL:problems with G98W Date: Sat, 24 Jun 2000 15:27:52 -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 5.00.2314.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 [ The following text is in the "iso-8859-1" character set. ] [ Your display is set for the "US-ASCII" character set. ] [ Some characters may be displayed incorrectly. ] Yeah. You ran out of disk space or exceeded the 2GB limit on file sizes in G98W. Try specifying multiple rwf (all less than 2GB) in your input file. Jim Check out my web site http://www.kressworks.com/ ----- Original Message ----- From: Carlos Frederico To: Sent: Friday, June 23, 2000 1:46 PM Subject: CCL:problems with G98W > Dear all, > recently, I'm triyng to do a CBS-APNO on ethanol. But the jot > crashes on the 3rd step (QCISD/6-311G(d,p) opt), and the output file > reads in the last line the word writwa. > Any guesses? > What happened? > Thanks. > Carlos F. S. Castro From chemistry-request@server.ccl.net Fri Jun 24 14:45:35 2000 Received: from mail.iitk.ac.in ([210.212.54.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA30636; Sat, 24 Jun 2000 14:44:05 -0400 Received: from qasid.cc.iitk.ac.in (qasid.cc.iitk.ac.in [172.31.1.16]) by mail.iitk.ac.in (8.9.2/8.9.2) with ESMTP id AAA22760; Sun, 25 Jun 2000 00:14:48 +0530 (IST) Received: from mailer.cc.iitk.ac.in (IDENT:knandi@mailer.cc.iitk.ac.in [172.31.1.15]) by qasid.cc.iitk.ac.in (8.9.2/8.9.2) with ESMTP id AAA06691; Sun, 25 Jun 2000 00:09:08 +0530 (IST) Date: Sun, 25 Jun 2000 00:13:09 +0530 (IST) From: Kaushik Nandi X-Sender: knandi@mailer.cc.iitk.ac.in To: CHEMISTRY@ccl.net cc: chemistry@ccl.net Subject: About CRYSTAL PACKER software In-Reply-To: <200006231512.PAA06965@pc142.iq.ufrj.br> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all Where can i find the CRYSTAL PACKER software? Kaushik Nandi