From chemistry-request@server.ccl.net Fri Feb 21 03:31:24 2003 Received: from cytosin.uni-konstanz.de ([134.34.240.6]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1L8VOI32461 for ; Fri, 21 Feb 2003 03:31:24 -0500 Received: from comm01.rz.uni-konstanz.de (comm01.rz.uni-konstanz.de [134.34.165.4]) by cytosin.uni-konstanz.de (Postfix) with ESMTP id 638ABE32BF for ; Fri, 21 Feb 2003 09:29:12 +0100 (MET) Received: from webct10 (webct10.chemie.uni-konstanz.de [134.34.110.160]) by lh-iplanet.rz.uni-konstanz.de (iPlanet Messaging Server 5.1 HotFix 1.5 (built Sep 23 2002)) with ESMTP id <0HAN00E7HH0BUJ@lh-iplanet.rz.uni-konstanz.de> for Chemistry@ccl.net; Fri, 21 Feb 2003 09:31:23 +0100 (MET) Date: Fri, 21 Feb 2003 09:31:09 +0100 From: pop14848 Subject: gamess restart To: Chemistry@ccl.net Reply-To: eike.huebner@uni-konstanz.de Message-id: <200302210931090125.03D1E77D@mailhub.uni-konstanz.de> MIME-version: 1.0 X-Mailer: Calypso Version 3.30.00.00 (1) Content-type: text/plain; charset=ISO-8859-1 Content-transfer-encoding: 7BIT References: <200302201906520439.00BAA24F@willy.chemie.uni-konstanz.de> Hi, Due to a power failure a 4 node system running gamess (actual source distribution, linux) crashed near the end of a long (~3-4weeks) numerical hessian calculation. In fact it should be possible to restart this run using the $VIB group and the punched ircdata. But trying to insert the irc-data into the $VIB group an start the calculation returns **** ERROR, READING $VIB GROUP. I tried to set COORDS=CART and UNIQUE, I tried with and without a free line of the irc-data file before the $END tag - without any difference. I have found the same problem on a 3 node cluster running PC-GAMESS 6.3 with winnt 4.0 but thought it was a PC-GAMESS problem which it is obviously not. Are there any suggestions or did I simply do something wrong? Thanks in advance eike huebner From chemistry-request@server.ccl.net Thu Feb 20 18:50:20 2003 Received: from postoffice.mail.cornell.edu ([132.236.56.7]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1KNoKI26046 for ; Thu, 20 Feb 2003 18:50:20 -0500 Received: from cornell.edu (cs666981-224.satx.rr.com [66.69.81.224]) by postoffice.mail.cornell.edu (8.9.3/8.9.3) with ESMTP id SAA11688; Thu, 20 Feb 2003 18:49:25 -0500 (EST) Message-ID: <3E55696C.E1DDCF7C@cornell.edu> Date: Thu, 20 Feb 2003 17:49:00 -0600 From: "Dr. Richard L. Wood" Organization: Cornell University X-Mailer: Mozilla 4.5 [en]C-CCK-MCD {TLC;RETAIL} (WinNT; U) X-Accept-Language: en MIME-Version: 1.0 To: Dimitrios Vlachakis CC: chemistry@ccl.net Subject: Re: CCL:Babel For Windows References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi Dimitrios Thanks for your suggestion, but that is how I have it set up on my home pc with WinXP and it works just fine: e:\ cd e:\babel1.6\babel16 babel -ixyz D:\MOLGEN\Temp\test.xyz -ohin E:\BABEL1.6\BABEL16\testdmpc.hin pause Richard Dimitrios Vlachakis wrote: > Dear Richard, > > I think the problem is that WinBabel cannot pickup the "babel files" on > your pc just because they are in the wrong location. Try losing the > second babel16 folder from your computer. So, put all the babel files > in C:\babel16 I think that WinBabel is expecting the "babel files" > to be in that directory only! > > hope that helps, > > Dimitrios Vlachakis > PhD student, Cardiff University > > On Wednesday, February 19, 2003, at 07:05 pm, rlw987654@netscape.net > wrote: > > > Hi all > > > > I just reformatted my hard drive and installed WinXP and have just > > finished reinstalling all my software. > > > > I'm having a problem getting Babel for Windows to work though. > > > > I have Babel 1.6 in c:\babel16\babel16 and I have Babel 1.06 in > > c:\babel1.06. When I try and run Babel, by clicking on Go, I get the > > following message in the DOS window... > > > > > > F:\research\TS\pna>C:\ > > 'C:\' is not recognized as an internal or external command, > > operable program or batch file. > > > > F:\research\TS\pna>cd C:\babel16\babel16 > > > > F:\research\TS\pna>babel -ipdb > > "F:\research\TS\pna\pnaoctamerwithadenine.pdb" -o > > xyz "F:\research\TS\pna\output.xyz" > > 'babel' is not recognized as an internal or external command, > > operable program or batch file. > > > > F:\research\TS\pna>pause > > Press any key to continue . . . > > > > Yet if I try either babel at a command prompt, it works. I also have > > WinXP on my desktop at home and it works fine. > > > > Please respond to me at this address with any suggestions that you may > > have as i am not subscribed through this address. > > > > Thanks in advance, > > > > Richard Wood, Ph. D. > > > > > > __________________________________________________________________ > > The NEW Netscape 7.0 browser is now available. Upgrade now! > > http://channels.netscape.com/ns/browsers/download.jsp > > > > Get your own FREE, personal Netscape Mail account today at > > http://webmail.netscape.com/ > > > > > > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To > > Admins > > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: > > jkl@ccl.net > > > > > > > > > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net -- Richard L. Wood, Ph. D. Physical/Computational Chemist Post-doctoral Associate Department of Chemistry Trinity University, San Antonio, TX 78212 From chemistry-request@server.ccl.net Thu Feb 20 13:07:06 2003 Received: from willy.chemie.uni-konstanz.de ([134.34.120.23]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1KI76I18726 for ; Thu, 20 Feb 2003 13:07:06 -0500 Received: from webct10 ([134.34.110.160]) by willy.chemie.uni-konstanz.de for with eXtremail; Thu, 20 Feb 2003 19:07:06 +1GMT Message-ID: <200302201906520439.00BAA24F@willy.chemie.uni-konstanz.de> X-Mailer: Calypso Version 3.30.00.00 (1) Date: Thu, 20 Feb 2003 19:06:52 +0100 From: "Eike Huebner" To: Chemistry@ccl.net Subject: gamess restart Mime-Version: 1.0 Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h1KI76I18727 Hi, Due to a power failure a 4 node system running gamess (actual source distribution, linux) crashed near the end of a long (~3-4weeks) numerical hessian calculation. In fact it should be possible to restart this run using the $VIB group and the punched ircdata. But trying to insert the irc-data into the $VIB group an start the calculation returns **** ERROR, READING $VIB GROUP. I tried to set COORDS=CART and UNIQUE, I tried with and without a free line of the irc-data file before the $END tag - without any difference. I have found the same problem on a 3 node cluster running PC-GAMESS 6.3 with winnt 4.0 but thought it was a PC-GAMESS problem which it is obviously not. Are there any suggestions or did I simply do something wrong? Thanks in advance eike huebner From chemistry-request@server.ccl.net Thu Feb 20 13:51:39 2003 Received: from mail.ccmsi.us ([143.132.103.55]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1KIpdI19538 for ; Thu, 20 Feb 2003 13:51:39 -0500 Received: from Falcon [10.30.6.25] by mail.ccmsi.us (SMTPD32-7.13) id A3BB45000F0; Thu, 20 Feb 2003 12:51:39 -0600 Message-ID: <022f01c2d911$1a08a200$19061e0a@ccmsi.us> From: "Yevgeniy Podolyan" To: Subject: 3rd Southern School on Computational Chemsirty Date: Thu, 20 Feb 2003 12:51:39 -0600 Organization: Jackson State University MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_022C_01C2D8DE.CF64BC20" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1106 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1106 This is a multi-part message in MIME format. ------=_NextPart_000_022C_01C2D8DE.CF64BC20 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear Colleague: This is to remind you that the deadline for resitration and abstract = submission for the 3rd Southern School on Computational Chemsirty is = March 1, 2003. We invite you to participate in the 3rd Southern School on Computational = Chemistry organized together by the members of the NSF-EPSCOR = Computational Chemistry Cluster, NSF-CREST Computational Center for = Molecular Structure and Interactions, and the Army High Performance = Computing Research Center. The meeting will be held at the Winfield Resort Hotel in beautiful = Orange Beach, Alabama (next to Pensacola, FL) on March 28 and 29, 2003 = (Friday 2 p.m. - Saturday 10 p.m.). There will be two formal lectures by Dr. Peter Politzer from University = of New Orleans and=20 Dr. Andrzej Sokalski from Wroclaw University of Technology. In addition, we are planning 20-30-minute oral presentations of senior = investigators and posters from the students. These presentations will = cover all areas of computational and quantum chemistry. A special = session on High Performance Computing on Large Molecular Systems is = scheduled for the Friday afternoon. We will publish a volume of = proceeding with abstracts and a special issue of "Structural Chemistry" = with selected papers from the meeting. Please email your abstracts by = March 1, 2003 to Dr. Y. Podolyan podolyan@ccmsi.us (up to 4 pages in = Microsoft Word format) with indication if you prefer oral or poster = presentation and a file with your picture. These pictures will be = included in the conference materials along with the list of = participants. You can also register online at http://sscc.ccmsi.us . The conference fee, which includes meals (Friday dinner through Sunday = breakfast), is $125. I hope to see you at our School. Jerzy Leszczynski ------=_NextPart_000_022C_01C2D8DE.CF64BC20 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Dear=20 Colleague:

This is = to remind=20 you that the deadline for resitration and abstract submission for=20 the 3rd Southern School on = Computational=20 Chemsirty is March 1, 2003.

We = invite you to=20 participate in the 3rd Southern School on Computational Chemistry = organized=20 together by the members of the NSF-EPSCOR Computational Chemistry = Cluster,=20 NSF-CREST=20 Computational=20 Center for = Molecular=20 Structure and Interactions, and the = Army=20 High=20 Performance=20 Computing=20 Research=20 Center.

The = meeting will=20 be held at the Winfield Resort Hotel in beautiful Orange Beach, Alabama = (next to=20 Pensacola, FL) on March 28 and 29, 2003 (Friday 2 p.m. =96 Saturday 10=20 p.m.).

There = will be two=20 formal lectures by Dr. Peter Politzer from University of=20 New=20 Orleans and =
Dr.=20 Andrzej Sokalski from Wroclaw University of Technology.

In = addition, we=20 are planning 20-30-minute oral presentations of senior investigators and = posters=20 > from the students. These presentations will cover all areas of = computational and=20 quantum chemistry. A special session on High Performance Computing on = Large=20 Molecular Systems is scheduled for the Friday afternoon. We will publish = a=20 volume of proceeding with abstracts and a special issue of "Structural=20 Chemistry" with selected papers from the meeting. Please email your = abstracts by=20 March = 1,=20 2003 to Dr. = Y.=20 Podolyan podolyan@ccmsi.us (up to 4 pages in Microsoft Word format) with = indication if you prefer oral or poster presentation and a file with = your=20 picture. These pictures will be included in the conference materials = along with=20 the list of participants. You can also register online at = http://sscc.ccmsi.us=20 .

The = conference=20 fee, which includes meals (Friday dinner through Sunday breakfast), is=20 $125.

I hope = to see you=20 at our School.

Jerzy=20 Leszczynski

------=_NextPart_000_022C_01C2D8DE.CF64BC20-- From chemistry-request@server.ccl.net Fri Feb 21 16:25:13 2003 Received: from dopey.usu.edu ([129.123.1.118]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1LLPDI05748 for ; Fri, 21 Feb 2003 16:25:13 -0500 Received: from webmail.usu.edu ("port 4376"@webster.usu.edu [129.123.1.90]) by cc.usu.edu (PMDF V5.2-32 #39089) with ESMTP id <01KSPBCKYC1UAW4GGK@cc.usu.edu> for chemistry@ccl.net; Fri, 21 Feb 2003 14:24:56 MDT Date: Fri, 21 Feb 2003 14:24:56 -0700 From: Alexandrova Subject: Gaussian->MOLPRO basis transfer Sender: Alexandrova To: chemistry@ccl.net Message-id: <3E585933@webmail.usu.edu> MIME-version: 1.0 X-Mailer: WebMail (Hydra) SMTP v3.62 Content-type: text/plain; charset="ISO-8859-1" Content-transfer-encoding: 7bit X-WebMail-UserID: Alexandrova X-EXP32-SerialNo: 00002751 Hello, everybody! Couldn't you help me with basis sets in MOLPRO. Some basis sets for some elements are missing there. Is there a posibility to take (transfer, input manually?) basis set from Gaussian into the MOLPRO file? May be to make MOLPRO to grab basis set from Gaussian? Do you know how to do it? Thank you very much in advance. Anastassia Alexandrova PhD student Dr. Boldyrev research group Dept. of Chemistry Utah State University From chemistry-request@server.ccl.net Fri Feb 21 13:48:00 2003 Received: from chimail.cambridgehealth.com ([140.239.39.194]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h1LIm0I31536 for ; Fri, 21 Feb 2003 13:48:00 -0500 Received: from [140.239.39.147] by chimail.healthtech.com (GMS 8.00.3078/XR3768.00.9f28be90) with SMTP id zcmkfaaa for chemistry@ccl.net; Fri, 21 Feb 2003 13:53:48 +0000 Message-Id: <4.1.20030221095832.00daca30@140.239.39.194> X-Sender: eoregan@140.239.39.194 X-Mailer: QUALCOMM Windows Eudora Pro Version 4.1 Date: Fri, 21 Feb 2003 13:45:42 -0500 To: chemistry@ccl.net From: "Edel O'Regan" Subject: Structure-Based Drug Design Conference Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-AntiSpam: Checked for restricted content by Gordano's AntiSpam Software CHI will sponsor the upcoming Structure-Based Drug Design conference on April 28-29, 2003 in Boston. For details go to http://www.healthtech.com/2003/sbd/index.asp