From chemistry-request@server.ccl.net Mon May 31 03:46:17 1999 Received: from sg1503.chemie.uni-marburg.de (root@sg1503.Chemie.Uni-Marburg.DE [137.248.151.215]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA17828 for ; Mon, 31 May 1999 03:46:15 -0400 Received: from ps1515.chemie.uni-marburg.de (ps1515.Chemie.Uni-Marburg.DE [137.248.151.39]) by sg1503.chemie.uni-marburg.de (8.9.3/8.9.2/schn) with ESMTP id JAA14740 for ; Mon, 31 May 1999 09:41:47 +0200 (MEST) Received: from NWS_CHEMIE/SpoolDir by ps1515.chemie.uni-marburg.de (Mercury 1.40); 31 May 99 09:42:11 GMT+2 Received: from SpoolDir by NWS_CHEMIE (Mercury 1.40); 31 May 99 09:42:05 GMT+2 From: "Martin Adler" To: chemistry@server.ccl.net Date: Mon, 31 May 1999 09:42:04 MDT Subject: Using Li Parameters with MOPAC under Linux Reply-to: mad@ps1515.chemie.uni-marburg.de X-Confirm-Reading-To: mad@ps1515.chemie.uni-marburg.de X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail v3.40 Message-ID: <271520B36F9@ps1515.chemie.uni-marburg.de> Dear CCLers, after having installed MOPAC7 under Linux I encounter a severe problem: Although the program works properly I am not able to include external parameters (e. g. for Li) as I used to be able under Windows/DOS by specifying the keyword EXTERNAL= where is the name of the parameter file in the same directory as the input and output files. MOPAC7 just doesn't find the parameters under Linux that way! How can I solve this problem without recompiling MOPAC7 under Linux (i. e. just using the already compiled program with external parameters)? Thank you very much in advance Martin Adler mad@ps1515.chemie.uni-marburg.de Fachbereich Chemie Philipps-Universitaet Marburg Hans-Meerwein-Strasse D-35039 Marburg Germany From chemistry-request@server.ccl.net Mon May 31 03:55:24 1999 Received: from main.amu.edu.pl (root@main.amu.edu.pl [150.254.65.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA17968 for ; Mon, 31 May 1999 03:55:20 -0400 From: jolanala@main.amu.edu.pl Received: from k2r0p7 (pa239.poznan.ppp.tpnet.pl [212.160.10.239]) by main.amu.edu.pl (8.9.1a/8.9.1) with SMTP id JAA06152 for ; Mon, 31 May 1999 09:50:52 +0200 (MET DST) Message-Id: <199905310750.JAA06152@main.amu.edu.pl> To: CHEMISTRY@ccl.net Date: Mon, 31 May 1999 09:47:13 +0200 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: mol2 file Priority: normal In-reply-to: X-mailer: Pegasus Mail for Win32 (v3.01d) Content-Transfer-Encoding: 7BIT Dear all, Does anybody know the structure of mol2 files (Tripos)? I am interested in charges. How to add them? Jolanta ****************************************************************************** Institute of Physics, AMU, Poznan, Poland E-mail:jolanala@amu.edu.pl ****************************************************************************** From chemistry-request@server.ccl.net Mon May 31 05:29:00 1999 Received: from sheridan.dina.kvl.dk (sheridan.dina.kvl.dk [130.225.40.227]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA19033 for ; Mon, 31 May 1999 05:29:00 -0400 Received: from dina.kvl.dk (speciale.dina.kvl.dk [130.225.40.164]) by sheridan.dina.kvl.dk (8.9.0.Beta5/8.9.0.Beta5) with ESMTP id LAA27396 for ; Mon, 31 May 1999 11:25:00 +0200 Message-ID: <37525458.78AEE993@dina.kvl.dk> Date: Mon, 31 May 1999 11:20:24 +0200 From: Lars Olsen X-Mailer: Mozilla 4.07 [en] (Win95; I) MIME-Version: 1.0 To: chemistry@server.ccl.net Subject: opt=z-matrix Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi Everybody I am performing geometry optimizations using Gaussian98 using opt=z-matrix. My problem is that every time an angle reaches a value larger than 180 degrees, the calculations stops. Is there a way of avoiding this. My e-mail address is: larso@dina.kvl.dk I am very much looking forward to hearing from you. Yours, Lars Olsen (Master Student) Department of Mathematics and Physics The Royal Veterinary and Agricultural University Thorvaldsensvej 40 DK-1871 Frederiksberg C, Denmark From chemistry-request@server.ccl.net Mon May 31 06:44:56 1999 Received: from pcjan.chemie.uni-leipzig.de (hofmann@pcjan.chemie.uni-leipzig.de [139.18.5.12]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA20010 for ; Mon, 31 May 1999 06:44:50 -0400 Received: from localhost (hofmann@localhost) by pcjan.chemie.uni-leipzig.de (8.8.5/8.8.5) with SMTP id MAA26568 for ; Mon, 31 May 1999 12:45:14 -0700 X-Authentication-Warning: pcjan.chemie.uni-leipzig.de: hofmann owned process doing -bs Date: Mon, 31 May 1999 12:45:14 -0700 (MST) From: Alexander Hofmann X-Sender: hofmann@pcjan.chemie.uni-leipzig.de To: chemistry@ccl.net Subject: charged unit cells Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello together, does anybody have experience with charged unit cells in calculations with periodic boundary conditions? Is there a way to handle them WITHOUT the counterion? Any references and/or hints are welcome. Thank you very much Alex ------------------------------------------------------------------------- | | | | Alexander Hofmann | Phone (office) +49-341-97-36337 | | Wilhelm-Ostwald-Institut fuer | Fax (office) +49-341-97-30099 | | Physikalische und Theoretische | | | Chemie | | | Augustusplatz 10-11 | hofmann@thkin.pci.uni-leipzig.de | | | | | D-04109 Leipzig | http://www.uni-leipzig.de/~quant | | | /hofmann/alex.html | ------------------------------------------------------------------------- PGP-Pubkey: http://www.uni-leipzig.de/~quant/hofmann/alexander.hofmann.pubkey.asc From chemistry-request@server.ccl.net Mon May 31 07:33:05 1999 Received: from ns.dsm.nl (ns.dsm.nl [163.175.153.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA20490 for ; Mon, 31 May 1999 07:33:00 -0400 From: Steven.Creve@dsm-group.com Received: from dsm-fw1. (dsm-fw1.dsm.nl [163.175.153.254]) by ns.dsm.nl (8.8.6/MQT) with SMTP id NAA19231 for ; Mon, 31 May 1999 13:38:10 +0200 (METDST) Received: from localhost (root@localhost) by dsm-om1.dsm.nl (8.8.6/MQT) with SMTP id NAA21963 for chemistry@ccl.net;Mon, 31 May 1999 13:25:21 +0200 (METDST) X-OpenMail-Hops: 5 Date: Mon, 31 May 1999 13:26:44 +0200 X-OpenMail-Transport-Id: <0624B375271F400E/NL/400net/DSM/3752710B.10DD.B45B.000> Message-Id: <"3752710B.10DD.B45B.000*Creve_Steven_SJR//RESEARCH/NL/400net/DSM"@MHS> Subject: CCL: iodine basis MIME-Version: 1.0 TO: chemistry@ccl.net Content-Type: text/plain; charset=US-ASCII Content-Disposition: inline Content-Transfer-Encoding: 7bit Hi all, I am looking for a good basisset for the iodine element, which would allow thermodynamical calculations. Any suggestions? Steven From chemistry-request@server.ccl.net Mon May 31 09:19:18 1999 Received: from tigris.klte.hu (tigris.klte.hu [193.6.138.33]) by server.ccl.net (8.8.7/8.8.7) with SMTP id JAA21628 for ; Mon, 31 May 1999 09:19:17 -0400 Message-Id: <199905311319.JAA21628@server.ccl.net> Received: from anti02 (anti02.chem.klte.hu) by tigris.klte.hu (MX V4.1 VAX) with SMTP; Mon, 31 May 1999 15:13:37 +0100 Comments: Authenticated sender is From: "Tamas Gunda" To: CHEMISTRY@ccl.net Date: Mon, 31 May 1999 15:15:35 +1 MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7BIT Subject: Re: CCL:mol2 file Priority: normal X-mailer: Pegasus Mail for Windows (v2.42a) > Dear all, > Does anybody know the structure of mol2 files (Tripos)? > I am interested in charges. > How to add them? > Jolanta The mol2 files contain the charges as the last entry of the atom data lines: @ATOM 1 C1 -2.3368 -0.9549 -0.4715 C.3 1 <1> -0.0960 2 C2 -1.4847 -1.6016 0.6089 C.3 1 <1> -0.1497 3 C3 -0.0512 -1.1196 0.5909 C.3 1 <1> -0.1485 .... You can obtain a description of the Sybyl mol2 format from: http://www.tripos.com/TechBriefs/mol2_format/mol2.html best regards Tamas Gunda ************************************************************************ Dr Tamas E. Gunda phone: (+36-52) 316666-2479 Research Group of Antibiotics fax : (+36-52) 310936 L. Kossuth University e-mail: tamasgunda@tigris.klte.hu POBox 36 http://dragon.klte.hu/~gundat H-4010 Debrecen Hungary ************************************************************************