From chemistry-request@server.ccl.net Mon Mar 5 23:40:38 2001 Received: from shardagate.mahindrabt.com (root@[206.102.1.162]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f264eaw15928 for ; Mon, 5 Mar 2001 23:40:36 -0500 Received: from intranet.sharda.mahindrabt.com (root@intranet.sharda.mahindrabt.com [10.5.0.15]) by shardagate.mahindrabt.com (8.9.3/8.9.3/SuSE Linux 8.9.3-0.1) with ESMTP id KAA19423 for ; Tue, 6 Mar 2001 10:10:33 +0530 Received: from mahindrabt.com ([10.5.2.39]) by intranet.sharda.mahindrabt.com (8.9.3/8.9.3) with ESMTP id KAA03598 for ; Tue, 6 Mar 2001 10:10:14 +0530 Message-ID: <3AA4686A.EF2F0152@mahindrabt.com> Date: Tue, 06 Mar 2001 10:02:42 +0530 From: "Dr. Sudhir A. Kulkarni" Organization: Mahindra British Telecom Limited To: chemistry@ccl.net Subject: MSE_PROP release 1.0 Announcement of release 1.0 of MSE_PROP MSE_PROP is a program for analysis of wavefunction (obtained from Gaussian 94/98, GAMESS or other ab-initio programs) that allows * Calculation of properties over a 3D grid & vdW surface for - Electron density, Laplacian of Electron density, Electrostatic potential, Electric field * Locating the Critcal points of - Electron density, Electrostatic potential(manual and automated option) including MEP minima * Calculation of useful electrostatic descriptors for QSAR/QSPR * Calculating electrostatic potential using atomic charges * Allows visualization of Scalar fields (with user friendly GUI) - Pixel plots, Contours, Iso-surfaces, Texturing of vdW surface or user defined surface by scalar field of choice - Visualization of vibrational modes (if frequency analysis is available) - Storing graphical output as VRML scene graph Minimum System Requirements: -Pentium x,Windows 95/98/NT,32 MB RAM,2 MB SVGA VideoCard Interested? Download the demo version (with tutorial) from: http://www.mahindrabt.com/mse_prop.htm From chemistry-request@server.ccl.net Tue Mar 6 09:03:47 2001 Received: from silver.ch.unito.it (silver.ch.unito.it [130.192.118.1]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f26E3lw19391 for ; Tue, 6 Mar 2001 09:03:47 -0500 Received: from chpc502.ch.unito.it (chpc502.ch.unito.it [130.192.137.66]) by silver.ch.unito.it (8.9.3/8.9.3) with ESMTP id PAA24545 for ; Tue, 6 Mar 2001 15:21:15 +0100 (MET) Message-Id: <5.0.0.25.0.20010306144929.009d6830@silver.ch.unito.it> X-Sender: hbond200@silver.ch.unito.it X-Mailer: QUALCOMM Windows Eudora Version 5.0 Date: Tue, 06 Mar 2001 14:54:54 +0100 To: chemistry@ccl.net From: Piero Ugliengo Subject: XIV Conference Horizons in H-Bond Research Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed XIVth Conference-Workshop "HORIZONS IN HYDROGEN BOND RESEARCH" ANNOUNCEMENT and CALL FOR PAPERS We are pleased to announce the XIVth Conference-Workshop "HORIZONS IN HYDROGEN BOND RESEARCH" to be held to Torino, Italy, from 3 to 7 September 2001. Detailed information can be found at the web site: http://www.ch.unito.it/ifm/fisica/hbond/index.html SCOPE AND PROGRAM All different aspects of physics, chemistry and biology of hydrogen bonding will be equally welcome. Accordingly, the meeting will include eight different micro symposia: 1) H-Bond in Material Sciences 2) H-Bond in Crystals 3) Rotational and Vibrational Spectroscopy of H-Bonded Systems 4) Electronic and NMR Spectroscopy of H-Bonded Systems 5) H-Bond in Biological Sciences 6) Theoretical Modeling of H-Bonded Systems 7) Poster Session 8) Electron and Momentum Densities of H-Bonded Systems CONFERENCE SITE AND ACCOMMODATION The workshop will be held in Torino, the capital of the Piemonte region located in the North-West of Italy. The conference venue (Torino Esposizioni) is very close to the main park (Valentino) in the city along the river Po and to the Chemistry and Physics Departments. It is easily reachable from the railway station and the airport bus terminal. All lectures, poster sessions and coffee-breaks will be held at the conference building, whereas lunches will be served at the nearby Rotonda restaurant. A list of nearby hotels is given in the web page and participants shall make their own reservation. Students and young scientists without a permanent position may apply for a reduced cost accommodation in a shared double room at the student house. FIRST CIRCULAR, REGISTRATION AND ABSTRACT SUBMISSION. The registration fee includes the book of abstracts and all social events. Students and young scientists without a permanent position may apply for a reduced fee. Category Fee (Italian liras) Fee (Euro) Regular 500,000 258,23 Regular (after 31th of May 2001) 650,000 335,70 Students 200,000 103,29 Students (after 31th of May 2001) 300,000 154,94 The deadline for registration is May 31, 2001. The registration form and the first circular are available for download from the conference web site and should be filled and sent as soon as possible. The deadline for abstract submission is May 31, 2001. PROGRAM COMMITTEE G. Gilli (Ferrara); J. Kroon (Utrecht); P. Ugliengo (Torino); A. J. Barnes (Salford); L. Sobczyk (Wroclaw); P.E. Hansen (Roskilde). ORGANIZING COMMITTEE D. Viterbo (Alessandria); P. Ugliengo (Torino); S. Coluccia (Torino); G. Della Gatta (Torino); P. Gilli (Ferrara); V. Ferretti (Ferrara). INVITED SPEAKERS J. Bernstein; W. Caminati; J.J. Dannenberg; A.A. Dingley; F. Fillaux; P.A. Frey; A. Gavezzotti; K. Hermansson ; P. Hobza; F.K. Larsen; Z. Latajka; J. Mayers; A.S. Mildvan; I. Olovsson; C.L. Perrin; H. Ratajczak ; J. Sauer; L. Sobczyk; J. Waluk; K. Weisz; J.D. Wuest; A. Zecchina. SECRETARIAT Prof. Piero Ugliengo XIV Conference-Workshop Horizons in Hydrogen Bond Research Dip.to di Chimica IFM - University of Torino Via Pietro Giuria, 7 I-10125 Torino ITALY Tel. +39-11-6707140 Fax +39-11-6707855 E-mail: hbond2001@ch.unito.it Prof. Piero Ugliengo XIV Conference-Workshop Horizons in Hydrogen Bond Research Dip.to di Chimica IFM - University of Torino Via Pietro Giuria, 7 I-10125 Torino ITALY Tel. +39-11-6707140 Fax +39-11-6707855 E-mail: hbond2001@ch.unito.it Web site: http://www.ch.unito.it/ifm/fisica/hbond/index.html From chemistry-request@server.ccl.net Tue Mar 6 12:39:28 2001 Received: from mail.wesleyan.edu (smtp.wesleyan.edu [129.133.1.61]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f26HdNw20599 for ; Tue, 6 Mar 2001 12:39:27 -0500 Received: from yliu (yliu.stu.wesleyan.edu [129.133.164.85]) by mail.wesleyan.edu (8.9.3/8.9.1) with SMTP id MAA20872 for ; Tue, 6 Mar 2001 12:38:35 -0500 (EST) From: "Yongxing Liu" To: "CCL" Subject: Graphics Card for PC Linux Date: Tue, 6 Mar 2001 12:45:54 -0500 Message-ID: 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 9.0.2416 (9.0.2910.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2919.6700 Dear Sir, I want ask your opinion about what's your best choice of a high end graphics video card for a PC running linux. Thank you! Sincerely, Yonxing Liu From chemistry-request@server.ccl.net Tue Mar 6 10:37:30 2001 Received: from ccl.net (ccl.net [192.148.249.4]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f26FbUw20011 for ; Tue, 6 Mar 2001 10:37:30 -0500 Received: from imo-m05.mx.aol.com (imo-m05.mx.aol.com [64.12.136.8]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id KAA19272 for ; Tue, 6 Mar 2001 10:37:27 -0500 (EST) From: Melisbobis14@aol.com Received: from Melisbobis14@aol.com by imo-m05.mx.aol.com (mail_out_v29.5.) id y.c7.7fda78d (3706) for ; Tue, 6 Mar 2001 10:33:43 -0500 (EST) Message-ID: Date: Tue, 6 Mar 2001 10:33:42 EST Subject: help! To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="part1_c7.7fda78d.27d65d56_boundary" Content-Disposition: Inline X-Mailer: AOL 6.0 for Windows US sub 10506 --part1_c7.7fda78d.27d65d56_boundary Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: 7bit WHat are the five physical and five chemical properties of Mercury the elemnt??? If you read this on march 6, 2001 and it is 10:30 A.M........if you know by like 2 housrs or alittle while le me know ! PLEASE! ~Thanks!~ --part1_c7.7fda78d.27d65d56_boundary Content-Type: text/html; charset="US-ASCII" Content-Transfer-Encoding: 7bit WHat are the five physical and five chemical properties of Mercury the
elemnt??? If you read this on march 6, 2001 and it is 10:30 A.M........if you
know by like 2 housrs or alittle while le me know ! PLEASE! ~Thanks!~ --part1_c7.7fda78d.27d65d56_boundary-- From chemistry-request@server.ccl.net Tue Mar 6 11:57:26 2001 Received: from imo-m04.mx.aol.com (imo-m04.mx.aol.com [64.12.136.7]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f26GvQw20369 for ; Tue, 6 Mar 2001 11:57:26 -0500 Received: from Afp1fire@aol.com by imo-m04.mx.aol.com (mail_out_v29.5.) id d.b5.7f90d60 (16935) for ; Tue, 6 Mar 2001 11:39:12 -0500 (EST) From: Afp1fire@aol.com Message-ID: Date: Tue, 6 Mar 2001 11:39:12 EST Subject: Does the change to JP-8 fuel solve the Air Force fire concerns? 2 To: Afp1fire@aol.com MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="part1_b5.7f90d60.27d66cb0_boundary" Content-Disposition: Inline X-Mailer: AOL 6.0 for Windows US sub 10506 --part1_b5.7f90d60.27d66cb0_boundary Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: 7bit Does the change to JP-8 fuel solve the Air Force fire concerns? Recent articles in the Air Force Times discussed the change from JP-4 to JP-8 fuel. Additional insight on this subject is available at: Click Here>>>>Aircraft Fire Protection/Mishap Investigation or go to: http://members.aol.com/afp1fire/jp-8.htm --part1_b5.7f90d60.27d66cb0_boundary Content-Type: text/html; charset="US-ASCII" Content-Transfer-Encoding: 7bit



Does the change to JP-8 fuel solve the Air Force fire concerns?

Recent articles in the Air Force Times discussed the change from JP-4 to JP-8
fuel. Additional insight on this subject is available at:

Click Here>>>>Aircraft Fire Protection/Mishap Investigation

or go to: http://members.aol.com/afp1fire/jp-8.htm

--part1_b5.7f90d60.27d66cb0_boundary-- From chemistry-request@server.ccl.net Tue Mar 6 13:26:38 2001 Received: from alien.biochem.wfubmc.edu (alien.biochem.wfubmc.edu [152.11.118.46]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f26IQbw20820 for ; Tue, 6 Mar 2001 13:26:38 -0500 Received: from localhost (zhangxd@localhost) by alien.biochem.wfubmc.edu (SGI-8.9.3/8.9.3) with ESMTP id NAA83076 for ; Tue, 6 Mar 2001 13:25:38 -0500 (EST) Date: Tue, 6 Mar 2001 13:25:38 -0500 From: Zhangxd To: chemistry@ccl.net Subject: keywords Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, everyone I want to calcualte the force constant with Gaussian, which keyword will be used? Thank! Dong From chemistry-request@server.ccl.net Tue Mar 6 17:06:48 2001 Received: from garaged.fis.unam.mx (IDENT:root@[132.248.33.226]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f26M6lw22081 for ; Tue, 6 Mar 2001 17:06:48 -0500 Received: from yahoo.com (IDENT:max@garaged [127.0.0.1]) by garaged.fis.unam.mx (8.11.0/8.11.0) with ESMTP id f26M9kl02279 for ; Tue, 6 Mar 2001 16:09:46 -0600 Sender: max@garaged.fis.unam.mx Message-ID: <3AA5602A.DF831EC0@yahoo.com> Date: Tue, 06 Mar 2001 16:09:46 -0600 From: maxvaldez@yahoo.com X-Mailer: Mozilla 4.76 [en] (X11; U; Linux 2.2.16-22smp i686) X-Accept-Language: en MIME-Version: 1.0 To: CCL Subject: Resume for NAN problem on Linux - New problem with NWchem References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers ! Thanks all you guys that helped me to solve the NAN problem on linux. Well, it is a really simple problem, all I had to do is to update my kernel, but there were a little caveats, since I have a SCSI disk i was never able to create the initrd file for any Kernel compiled or rpm-ed because of an incompatibility with SCSI or a lack of support (I don't know), so I switch to RH70 completly for I was not supposed to manual install anything from the Installation disk, and that made my life EASIER ! I'm running G98 and NWchem perfectly, I haven't tested GAMESS but i suppose it will work fine too :-) Well, I have another question, if anybody is really reading this mail: I'm trying to run NWChem in parallel, but I have a problem with rsh, it always send a message like this: garaged: Connection refused 2: interrupt(1) I think this is a rsh problem, but i don't have any clue on how to correct, would it be a problem with tcpd?? Thank you all, you help is invaluable Max From chemistry-request@server.ccl.net Tue Mar 6 17:13:29 2001 Received: from hotmail.com (f155.law10.hotmail.com [64.4.15.155]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f26MDSw22098 for ; Tue, 6 Mar 2001 17:13:29 -0500 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Tue, 6 Mar 2001 14:11:31 -0800 Received: from 128.97.139.222 by lw10fd.law10.hotmail.msn.com with HTTP; Tue, 06 Mar 2001 22:11:31 GMT X-Originating-IP: [128.97.139.222] From: "hu eric" To: chemistry@ccl.net Subject: software to detect binding site for a paricular substrate Date: Tue, 06 Mar 2001 14:11:31 -0800 Mime-Version: 1.0 Content-Type: text/plain; charset=gb2312; format=flowed Message-ID: X-OriginalArrivalTime: 06 Mar 2001 22:11:31.0547 (UTC) FILETIME=[662062B0:01C0A68A] Hello, all Thank you very much for the input. I'll give a summary later. My question now is after I find the possible pockets or cavities of a protein, how can I dock the substrate to the pockets effectively? I really hope there is an easier way instead of manually docking with autodock or other tools. Maybe I can use the substrate as a probe to detect those possible binding pockets with easy algorithm such as simply comparing the vdw volume and so on. Then I can get rid of bad condidates quickly. So the question actually is how you narrow down the possible general binding modes for a given substrate. thanks Eric _________________________________________________________________________ Get Your Private, Free E-mail from MSN Hotmail at http://www.hotmail.com.