From chemistry-request@ccl.net Mon Aug 30 03:00:03 2004 Received: from mx3.ust.hk (mx3.ust.hk [143.89.13.11]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7U800lY019176 for ; Mon, 30 Aug 2004 03:00:01 -0500 Received: from ust.hk (sqmail3.ust.hk [143.89.15.19]) by mx3.ust.hk (8.12.11/8.12.11) with SMTP id i7U88uJd061703 for ; Mon, 30 Aug 2004 16:08:59 +0800 (HKT) Received: from 143.89.53.94 (SquirrelMail authenticated user chgy) by sqmail.ust.hk with HTTP; Mon, 30 Aug 2004 16:08:59 +0800 (HKT) Message-ID: <4535.143.89.53.94.1093853339.squirrel!at!sqmail.ust.hk> Date: Mon, 30 Aug 2004 16:08:59 +0800 (HKT) Subject: how to compute the BSSE of intra-molecule hydrogen bond in g03 From: "GAO Yi" To: X-Priority: 3 Importance: Normal X-Mailer: SquirrelMail (version 1.2.8) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear all, I need to compute the BSSE of intra-molecule hydrogen bond in Gaussian03. I only know the procedures to compute the BSSE effect of inter-molecule hydrogen bond. Does anyone kindly tell me how to do the intra-molecule hydrogen bond? Thanks in advance. Best, Yi Department of Chemistry, HKUST From chemistry-request@ccl.net Mon Aug 30 06:04:52 2004 Received: from rzcomm7.rz.tu-bs.de (rzcomm7.rz.tu-bs.de [134.169.9.53]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7UB4olY030111 for ; Mon, 30 Aug 2004 06:04:51 -0500 Received: from localhost (localhost [127.0.0.1]) by rzcomm7.rz.tu-bs.de (8.11.1/8.11.1) with ESMTP id i7UBDn303291 for ; Mon, 30 Aug 2004 13:13:49 +0200 (METDST) Received: from rzcomm7.rz.tu-bs.de ([127.0.0.1]) by localhost (rzcomm7 [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 03193-01 for ; Mon, 30 Aug 2004 13:13:49 +0200 (METDST) Received: from rzcomm12.rz.tu-bs.de (rzcomm12.rz.tu-bs.de [134.169.9.59]) by rzcomm7.rz.tu-bs.de (8.11.1/8.11.1) with ESMTP id i7UB9Uq02729 for ; Mon, 30 Aug 2004 13:09:34 +0200 (METDST) Received: from tu-bs.de (pc1.org-chem.nat.tu-bs.de [134.169.44.154]) by rzcomm12.rz.tu-bs.de (8.11.1/8.11.1) with ESMTP id i7UB5c824470 for ; Mon, 30 Aug 2004 13:05:38 +0200 (METDST) Message-ID: <41330A7F.3000006[at]tu-bs.de> Date: Mon, 30 Aug 2004 13:07:43 +0200 From: Joerg Grunenberg User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.0; de-DE; rv:1.0.1) Gecko/20020823 Netscape/7.0 X-Accept-Language: de-de, de MIME-Version: 1.0 To: chemistry[at]ccl.net Subject: Gaussian 03 / itanium2 quad server / Linux Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit X-Virus-Scanned: by amavisd-new at tu-bs.de X-Spam-Status: No, hits=4.9 required=7.5 tests=IMPRONONCABLE_1,MY_BAD_DOT, NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hello , has anybody some experience in compiling/running Gaussian 03 using - intels server platform SR870BN4 / E8870 chipset - four itanium2 processors - and Linux as operating system ? Thank you, Jvrg -- Jvrg Grunenberg, Org. Chemie, Hagenring 30, 38106 Braunschweig email: Joerg.Grunenberg[at]tu-bs.de phone: +49 531 391 5252 URL: http://www.oc.tu-bs.de/Grunenberg From chemistry-request@ccl.net Mon Aug 30 22:06:29 2004 Received: from mx.seanet.com (mx.seanet.com [199.181.164.10]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7V36RR7017760 for ; Mon, 30 Aug 2004 22:06:27 -0500 Received: from pepeketua.seanet.com (pepeketua.seanet.com [199.181.164.73]) by milkyway.seanet.com (8.12.11/8.12.11) with ESMTP id i7V3FX0m042326; Mon, 30 Aug 2004 20:15:33 -0700 (PDT) Received: from planaria (c-24-18-170-25.client.comcast.net [24.18.170.25]) by pepeketua.seanet.com (Postfix) with ESMTP id D0E88D7; Mon, 30 Aug 2004 20:15:32 -0700 (PDT) Reply-To: From: "Mark Thompson" To: Cc: Subject: CCL: ArgusLab beta #4 with Docking code now available Date: Mon, 30 Aug 2004 20:15:29 -0700 Message-ID: <000001c48f08$c477c370$0200a8c0@planaria> 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 IMO, Build 9.0.6604 (9.0.2911.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1409 X-Spam-Status: No, hits=2.6 required=7.5 tests=RCVD_IN_DYNABLOCK, RCVD_IN_SORBS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net I've just put the latest ArgusLab beta #4 release on the website: http://www.arguslab.com ArgusLab is freely licensed to anyone who wants to use it. There are no timeouts on this version. This is a permanent license. For this latest release I've added: 1. ArgusDock drug docking code. 2. Ribbon rendering of proteins. 3. bump and hydrogen-bond monitors. 4. solvent accessible surfaces. 5. the AScore scoring function for the docking, with a preliminary unpublished set of parameters. These params will likely change (for the better!) in the near future. A couple of important notes: 1. There are two new tutorials on Docking. Access them from the Help/Tutorials menu option. Please read these tutorials and you will have all the basics to do docking. The more advanced docking tutorials are under construction. 2. This is a beta release with outstanding bugs. Please submit your bug reports and suggestions on the Planaria website. 3. The installer still insists on putting ArgusLab into c:\Program Files\arguslab40 I'll have this fixed in the installer soon. Thanks for your patience and willingness to use ArgusLab. Enjoy, Mark ********************************* Mark Thompson Planaria PO Box 55207 Seattle, WA 98155 voice: 206.240.4769 FAX: 206.440.3305 mark~at~planaria-software.com http://www.planaria-software.com ********************************* From chemistry-request@ccl.net Mon Aug 30 22:09:53 2004 Received: from mx.seanet.com (mx.seanet.com [199.181.164.10]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7V39qR7017921 for ; Mon, 30 Aug 2004 22:09:52 -0500 Received: from pepeketua.seanet.com (pepeketua.seanet.com [199.181.164.73]) by milkyway.seanet.com (8.12.11/8.12.11) with ESMTP id i7V3IwUT042511; Mon, 30 Aug 2004 20:18:58 -0700 (PDT) Received: from planaria (c-24-18-170-25.client.comcast.net [24.18.170.25]) by pepeketua.seanet.com (Postfix) with ESMTP id 60CB3D7; Mon, 30 Aug 2004 20:18:58 -0700 (PDT) Reply-To: From: "Mark Thompson" To: , Subject: CCL: one more thing on : ArgusLab beta #4 with Docking code now available Date: Mon, 30 Aug 2004 20:18:54 -0700 Message-ID: <000301c48f09$3f1d29d0$0200a8c0@planaria> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.6604 (9.0.2911.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1409 In-Reply-To: <000001c48f08$c477c370$0200a8c0@planaria> X-Spam-Status: No, hits=2.6 required=7.5 tests=RCVD_IN_DYNABLOCK, RCVD_IN_SORBS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net One more note on the ArgusDock code: There are two docking engines: 1. ArgusDock : a shape-based docking engine that approximates an exhaustive search. 2. GADock: a Lamarckian genetic algorithm docking engine. Have fun! Mark ********************************* Mark Thompson Planaria PO Box 55207 Seattle, WA 98155 voice: 206.240.4769 FAX: 206.440.3305 mark$at$planaria-software.com http://www.planaria-software.com ********************************* -----Original Message----- From: Mark Thompson [mailto:mark$at$arguslab.com] Sent: Monday, August 30, 2004 8:15 PM To: chemistry$at$ccl.net Cc: mark$at$arguslab.com Subject: CCL: ArgusLab beta #4 with Docking code now available I've just put the latest ArgusLab beta #4 release on the website: http://www.arguslab.com ArgusLab is freely licensed to anyone who wants to use it. There are no timeouts on this version. This is a permanent license. For this latest release I've added: 1. ArgusDock drug docking code. 2. Ribbon rendering of proteins. 3. bump and hydrogen-bond monitors. 4. solvent accessible surfaces. 5. the AScore scoring function for the docking, with a preliminary unpublished set of parameters. These params will likely change (for the better!) in the near future. A couple of important notes: 1. There are two new tutorials on Docking. Access them from the Help/Tutorials menu option. Please read these tutorials and you will have all the basics to do docking. The more advanced docking tutorials are under construction. 2. This is a beta release with outstanding bugs. Please submit your bug reports and suggestions on the Planaria website. 3. The installer still insists on putting ArgusLab into c:\Program Files\arguslab40 I'll have this fixed in the installer soon. Thanks for your patience and willingness to use ArgusLab. Enjoy, Mark ********************************* Mark Thompson Planaria PO Box 55207 Seattle, WA 98155 voice: 206.240.4769 FAX: 206.440.3305 mark$at$planaria-software.com http://www.planaria-software.com *********************************