From chemistry-request@ccl.net Thu Apr 21 12:53:29 2005 Received: from mr3.cc.ic.ac.uk (mr3.cc.ic.ac.uk [155.198.5.113]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3LGrKLs008612 for ; Thu, 21 Apr 2005 12:53:20 -0400 Received: from origin.ch.ic.ac.uk ([155.198.224.252] helo=chcmga.ch.ic.ac.uk) by mr3.cc.ic.ac.uk with esmtp (Exim 4.44) id 1DOdyA-00047W-Jk for chemistry ~~ ccl.net; Thu, 21 Apr 2005 16:51:58 +0100 Received: from rzepa-g518.ch.ic.ac.uk ([155.198.234.86]) by chcmga.ch.ic.ac.uk with esmtp (Exim 3.36 #1) id 1DOe0w-000akI-00 for chemistry ~~ ccl.net; Thu, 21 Apr 2005 16:54:50 +0100 Mime-Version: 1.0 Message-Id: Disposition-Notification-To: "Rzepa, Henry" Date: Thu, 21 Apr 2005 16:51:53 +0100 To: chemistry ~~ ccl.net From: "Rzepa, Henry" Subject: Molecule coordinates to .3ds, .dxf or .cad files Content-Type: text/plain; charset="us-ascii" X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net We would like to etch 3D molecular models into a glass block, but the software controlling the lasers only accepts .3ds, .dxf or .cad files. Has anyone come across any utility that might convert standard molecular coordinates (the usual PBB, Molfile, etc etc) into any of these formats? -- Henry Rzepa. +44 (020) 7594 5774 (Voice); +44 (0870) 132 3747 (eFax); rzepahs ~~ mac.com (iChat) http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College London, SW7 2AZ, UK. (Voracious anti-spam filter in operation for received email. If expected reply not received, please phone/fax). From chemistry-request@ccl.net Wed Apr 20 23:59:25 2005 Received: from server.ccl.net (ccl [127.0.0.1]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3L3xLaJ022997 for ; Wed, 20 Apr 2005 23:59:21 -0400 Received: (from apache@localhost) by server.ccl.net (8.13.1/8.13.1/Submit) id j3L3xLeK022996 for chemistry ~~ ccl.net; Wed, 20 Apr 2005 23:59:21 -0400 Date: Wed, 20 Apr 2005 23:59:21 -0400 Message-Id: <200504210359.j3L3xLeK022996 ~~ server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request ~~ ccl.net using -f From: "Dai, , Hibbs" To: chemistry ~~ ccl.net X-Web-Message-Number: 050420224321-17779 Subject: W:g03 pgf77 pgcc 6.0 X-Spam-Status: No, score=-2.8 required=5.0 tests=ALL_TRUSTED autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Hi all, has anyone run into problems compiling g03 with pg compiler 6.0? I'm running it on an AMD x86_64 machine. What seems to happen is the code compiles, but when I run a test job, it completely stops at calculating the 1 e using PRISM, and exits. Any ideas? Thanks in advance, Dai From chemistry-request@ccl.net Thu Apr 21 11:07:52 2005 Received: from mailer.gwdg.de (mailer.gwdg.de [134.76.10.26]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3LF7lh3001150 for ccl.net>; Thu, 21 Apr 2005 11:07:48 -0400 Received: from pcboehme.gwdg.de ([134.76.5.4]) by mailer.gwdg.de with esmtpsa (TLSv1:RC4-MD5:128) (Exim 4.42) id 1DOdH9-000103-8c for chemistry <> ccl.net; Thu, 21 Apr 2005 17:07:47 +0200 Message-ID: <4267C1B2.1020906 <> gwdg.de> Date: Thu, 21 Apr 2005 17:07:30 +0200 From: Christian Boehme gwdg.de> User-Agent: Mozilla Thunderbird 1.0 (X11/20041206) X-Accept-Language: de-DE, de, en-us, en MIME-Version: 1.0 To: chemistry <> ccl.net Subject: More on Compiling g03 on Opteron with pgf 5.2-4 Content-Type: text/plain; charset=ISO-8859-15; format=flowed Content-Transfer-Encoding: 8bit X-Virus-Scanned: (clean) by exiscan+sophie X-AUTH-Id: cboehme1 X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Hello! I recently posted this to the list: --- I have tried to compile Gaussian03 on our Opteron machines running under SuSE SLES 9 using pgf version 5.2-4. While PGI 5.2-x is the supported compiler suite according to gaussian.com webpages the build scripts of our g03 version still contain 5.1 pathnames. I fixed this and Gaussian seemed to compile without errors. However, the resulting binaries segfault after just a few lines of output: Entering Gaussian System, Link 0=g03 Initial command: /usr/product/gaussian64/g03/l1.exe /home/gwdg/GWDG/cboehme1/test/g03tests/Gau-28741.inp -scrdir=/ho me/gwdg/GWDG/cboehme1/test/g03tests/ I looked at the strace and seemingly l1.exe segfaults for no obvious reasons. --- Following an advise from Gaussian support I checked the same executable on a machine running under SuSE 9.3 Pro. There it runs without problems. Therefore it must be some library or kernel incompatibility. Any hints? Best wishes Christian Boehme -- Dr. Christian Boehme GWDG Private: Am Fassberg Wilhelm-Raabe-Str. 15 37077 Gvttingen 37083 Gvttingen email: Christian.Boehme <> gwdg.de ChristianBoehme <> web.de phone: +49 (0)551 201-1839 +49 (0)551 3077000 fax: +49 (0)551 201-2150 +49 (0)551 3077077 From chemistry-request@ccl.net Thu Apr 21 14:33:28 2005 Received: from mx.seanet.com (mx.seanet.com [199.181.164.10] (may be forged)) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3LIXMgo018670 for ; Thu, 21 Apr 2005 14:33:23 -0400 Received: from planaria (c-24-18-186-63.hsd1.wa.comcast.net [24.18.186.63]) (authenticated bits=0) by milkyway.seanet.com (8.13.2/8.13.2) with ESMTP id j3LGZZMO062241 for ; Thu, 21 Apr 2005 09:35:40 -0700 (PDT) (envelope-from mark _()_ arguslab.com) Reply-To: From: "Mark Thompson" To: "CCL" Subject: Arguslab is also free docking software for teaching and academic research :) Date: Thu, 21 Apr 2005 09:35:36 -0700 Message-ID: <000f01c54690$259a6ec0$0300a8c0@planaria> MIME-Version: 1.0 Content-Type: text/plain; charset="US-ASCII" 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) X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1409 Importance: Normal In-Reply-To: <200504192124.18236.aniko _()_ simbiosys.ca> X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net I could not resist :) ArgusLab 4.1 is completely free for everyone and has a terrific docking suite. The ShapeDock engine in ArgusLab is an "exhaustive" search algorithm of my own invention and is very fast. ArgusLab also includes a large suite of electronic structure capabilities including EHT, AM1, PM3, ZINDO, and a terrific interface to Gaussian 98 and Gaussian 03. Also included is a nice 3D molecule builder and extensive support for visualizing results, surfaces, etc. Get it for free at http://www.arguslab.com Cheers, Mark -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request _()_ ccl.net]On Behalf Of Aniko Simon Sent: Tuesday, April 19, 2005 6:28 PM To: CCL Subject: CCL:announcing eHiTS: free docking software for teaching and academic research SimBioSys offers eHiTS 5.1 free for teaching and academic research! eHiTS is the truly exhaustive docking program that explores the full conformational and pose space. The newly released version 5.1 ships with a fully automated training facility that can tune the scoring function to particular receptors or protein families, improving both accuracy and enrichment results. eHiTS consistently outperforms other docking tools in validation comparisons, using publically available datasets, resulting in more accurate docking poses. In addition, the automated handling of protontation states produces more accurate screening results for large databases, where up-front estimating of the protonation states for all ligand/receptor combinations is impossible. eHiTS evaluates all possible protonation states in a single run. To further improve the great results of eHiTS, the new training facility allows the user to tailor the scoring functions to recognize particular families of interest and better score ligands that make key interactions. The training utility is very simple to use and can improve both accuracy and enrichment results. SimBioSys recognizes the importance of docking research in the academic world, and the financial constraints of many academic institutions. With this in mind, we are offering eHiTS 5.1 free for most academic institutions. For more information about eHiTS 5.1 and to obtain an evaluation of the software, please visit our website (www.simbiosys.ca) and fill out a demo request form. -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY _()_ ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST _()_ ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your is mail bouncing from ccl.net domain due to spam filters, please use the Web based form from CCL Home Page -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@ccl.net Thu Apr 21 16:53:05 2005 Received: from sandmail01.sd.accelrys.com (rrcs-67-52-158-62.west.biz.rr.com [67.52.158.62]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3LKr008030201 for ; Thu, 21 Apr 2005 16:53:00 -0400 Expiry-Date: Thu, 30 Jun 2005 -1:-1:-1 +0000 Reply-To: workshops -()- accelrys.com To: CHEMISTRY -()- ccl.net Subject: CCL: Accelrys Customer Training in June MIME-Version: 1.0 Sensitivity: X-Mailer: Lotus Notes Release 6.5.1 January 21, 2004 Message-ID: From: Jeff Nauss Date: Thu, 21 Apr 2005 12:22:34 -0700 X-MIMETrack: Serialize by Router on sandmail01/Server/Accelrys(Release 6.5.2|June 01, 2004) at 04/21/2005 01:52:53 PM, Serialize complete at 04/21/2005 01:52:53 PM Content-Type: text/plain; charset="ISO-8859-1" X-Spam-Status: No, score=0.4 required=5.0 tests=DNS_FROM_RFC_ABUSE, FORGED_RCVD_HELO autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j3LKr508030209 Accelrys Inc. are holding the following training workshops at during June. These events are designed to help you get more value from your Accelrys software, helping you to better accomplish your research goals. Costs are $500 per day - discounts are available for multiple course registrations or for registrations of multiple customers from one organisation. PARIS, FRANCE Introduction to MS Modeling 22 June Introduction to Crystal Modeling 23-24 June Introduction to MS Modeling 27 June Introduction to Polymer Modeling 28-29 June Introduction to Quantum Mechanics 30 June ? 1 July For course details and registration see: http://www.accelrys.com/training/matsci/schedule.html BURLINGTON, MA Introduction to Cerius2 12-13 June Small Molecule and Drug Design 14-15 June Library Design and Analysis 18-19 June Pharmacophore Generation with Catalyst 20-21 June Accord Chemistry SDK 27-28 June For course details and registration see: http://www.accelrys.com/training/cheminf/schedule.html and/or http://www.accelrys.com/training/rdd/schedule.html WEB BROADCASTS Solvation Models in CHARMm 13 June (1pm PDT or 21:00 GMT) Solvation Models in CHARMm 14 June (7am PDT or 15:00 GMT) For course details and registration see: http://www.accelrys.com/training/general/calendar_online.html Questions regarding scheduling and content should be directed to workshops -()- accelrys.com -- Jeffrey L. Nauss, Ph.D. Lead Training Scientist Accelrys 10188 Telesis Court, Suite 100 San Diego, CA 92121-4779 Phone: +1-858-799-5555 Fax: +1-858-799-5100 http://www.accelrys.com/training From chemistry-request@ccl.net Thu Apr 21 16:10:48 2005 Received: from wproxy.gmail.com (wproxy.gmail.com [64.233.184.207]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3LKAkGo027848 for ; Thu, 21 Apr 2005 16:10:46 -0400 Received: by wproxy.gmail.com with SMTP id 71so763731wri for ; Thu, 21 Apr 2005 13:10:45 -0700 (PDT) DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=beta; d=gmail.com; h=received:message-id:date:from:reply-to:to:subject:mime-version:content-type:content-transfer-encoding:content-disposition; b=UOhepP1KaPyxWy9IBBYy2lZOp1tPwPNyZHt8zon5fyYsDsihkyjaLa68B1xQAFlhikq4r7AgPFUVUkoW6gRWLbqWthSekww+osuW+/p1IORFRPLWJh3MS1ukKfVQyxLHXqh6/vz8c/TeDHOjZz0YwH593d+C94O7Rxrmo5B6xmQ= Received: by 10.54.15.76 with SMTP id 76mr1764wro; Thu, 21 Apr 2005 11:24:04 -0700 (PDT) Received: by 10.54.50.25 with HTTP; Thu, 21 Apr 2005 11:24:01 -0700 (PDT) Message-ID: <1ff997180504211124607fe9ad [a] mail.gmail.com> Date: Thu, 21 Apr 2005 20:24:01 +0200 From: Marius Retegan Reply-To: Marius Retegan To: chemistry [a] ccl.net Subject: NBO bond analysis Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Disposition: inline X-Spam-Status: No, score=0.4 required=5.0 tests=DNS_FROM_RFC_ABUSE,RCVD_BY_IP autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j3LKAmGo027856 Hello to all This is my first request so I hope I won't sound stupid. I try to do a NBO analisis on (CO)5W-SbPh2Cl in Gaussian 03. This is the input #p rb3lyp/genecp iop(6/7=3) pop=full pop=nboread gfinput gfprint 5d 7f . . $nbo plot file=outnbo $end I used lanl2dz+polarization as basis set for Sb and W, and the corresponding ECP. For the others elements 6-311g(d,p). The problem: From the 5 CO groups, only 3 have bound orbitals with W, the other 2 are separate molecular units. Is this normal? If not any idea how to fix this? If additional info is required pleas send me an e-mail. Thank you From chemistry-request@ccl.net Thu Apr 21 17:17:50 2005 Received: from rproxy.gmail.com (rproxy.gmail.com [64.233.170.192]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3LLHmwn031548 for ; Thu, 21 Apr 2005 17:17:49 -0400 Received: by rproxy.gmail.com with SMTP id r35so446687rna for ; Thu, 21 Apr 2005 14:17:48 -0700 (PDT) DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=beta; d=gmail.com; h=received:message-id:date:from:reply-to:to:subject:mime-version:content-type:content-transfer-encoding:content-disposition; b=GbX/sfcq+Kx8eh7pL4lOb28t2ws2qJXNOwTKCWDL4WuDkaSmRXKt6chBHJCdghR+nGuxPuhFNH2IuQF3En7zDIUdOPTk1cVBlPUX5sBB3Lu2AI9h/ey2LYkve6epn4S1PvVivIgwWymop/o3BDzszcOjZuARrgzmcn1f0usjr8k= Received: by 10.38.67.48 with SMTP id p48mr2741346rna; Thu, 21 Apr 2005 13:17:48 -0700 (PDT) Received: by 10.38.86.50 with HTTP; Thu, 21 Apr 2005 13:17:48 -0700 (PDT) Message-ID: Date: Thu, 21 Apr 2005 15:17:48 -0500 From: sunnylele Reply-To: sunnylele To: chemistry [a] ccl.net Subject: Hi, do anyone know how to solvate a sngle proton in G03? Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Disposition: inline X-Spam-Status: No, score=0.4 required=5.0 tests=DNS_FROM_RFC_ABUSE,RCVD_BY_IP autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j3LLHown031555 Hi, everyone, my input: #p... scrf(iefpcm,H2O)... 1 1 H .0 .0 .0 radii=bondi ---------------------------------------------- But it doesn't work err message: United Atom Topological Model (UAO parameters set). UA0: Hydrogen 1 is unbound. Keep it explicit at all point on the UA0: potential energy surface to get meaningful results. ---------------------------------------------- Is such a calculation possible? In fact, I want to find the free energy of H(+) in water, is it assumed as 0? Thanks Jing Song From chemistry-request@ccl.net Thu Apr 21 19:52:19 2005 Received: from sandmail01.sd.accelrys.com (rrcs-67-52-158-62.west.biz.rr.com [67.52.158.62]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3LNqE9R008606 for ; Thu, 21 Apr 2005 19:52:14 -0400 Expiry-Date: Thu, 30 Jun 2005 -1:-1:-1 +0000 Reply-To: workshops.-at-.accelrys.com In-Reply-To: To: chemistry.-at-.ccl.net Subject: Re: CCL:Accelrys Customer Training in June MIME-Version: 1.0 X-Mailer: Lotus Notes Release 6.5.1 January 21, 2004 Message-ID: From: Jeff Nauss Date: Thu, 21 Apr 2005 16:52:10 -0700 X-MIMETrack: Serialize by Router on sandmail01/Server/Accelrys(Release 6.5.2|June 01, 2004) at 04/21/2005 04:52:11 PM, Serialize complete at 04/21/2005 04:52:11 PM Content-Type: multipart/alternative; boundary="=_alternative 0083242F88256FEA_=" X-Spam-Status: No, score=0.5 required=5.0 tests=DNS_FROM_RFC_ABUSE, FORGED_RCVD_HELO,HTML_30_40,HTML_MESSAGE autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net This is a multipart message in MIME format. --=_alternative 0083242F88256FEA_= Content-Type: text/plain; charset="US-ASCII" Please note that the price of the web-based training is $175 per person. The scheduled, in-person workshops are $500 per person per day. I apologize for the misunderstanding. Jeff -- Jeffrey L. Nauss, Ph.D. Lead Training Scientist Accelrys 10188 Telesis Court, Suite 100 San Diego, CA 92121-4779 Phone: +1-858-799-5555 Fax: +1-858-799-5100 http://www.accelrys.com/training "Computational Chemistry List" wrote on 04/21/2005 12:22:34 PM: > Accelrys Inc. are holding the following training workshops at during June. > These events are designed to help you get more value from your Accelrys > software, helping you to better accomplish your research goals. > > Costs are $500 per day - discounts are available for multiple course > registrations or for registrations of multiple customers from one > organisation. > > PARIS, FRANCE > > Introduction to MS Modeling 22 June > Introduction to Crystal Modeling 23-24 June > Introduction to MS Modeling 27 June > Introduction to Polymer Modeling 28-29 June > Introduction to Quantum Mechanics 30 June ? 1 July > > For course details and registration see: > http://www.accelrys.com/training/matsci/schedule.html > > BURLINGTON, MA > > Introduction to Cerius2 12-13 June > Small Molecule and Drug Design 14-15 June > Library Design and Analysis 18-19 June > Pharmacophore Generation with Catalyst 20-21 June > Accord Chemistry SDK 27-28 June > > For course details and registration see: > http://www.accelrys.com/training/cheminf/schedule.html > and/or http://www.accelrys.com/training/rdd/schedule.html > > WEB BROADCASTS > > Solvation Models in CHARMm 13 June (1pm PDT or 21:00 GMT) > Solvation Models in CHARMm 14 June (7am PDT or 15:00 GMT) > > For course details and registration see: > http://www.accelrys.com/training/general/calendar_online.html > > Questions regarding scheduling and content should be directed to > workshops.-at-.accelrys.com > > -- > Jeffrey L. Nauss, Ph.D. > Lead Training Scientist > Accelrys > 10188 Telesis Court, Suite 100 > San Diego, CA 92121-4779 > > Phone: +1-858-799-5555 > Fax: +1-858-799-5100 > http://www.accelrys.com/training > > > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your Subject: line > and send your message to: CHEMISTRY.-at-.ccl.net > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST.-at-.ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > If your is mail bouncing from ccl.net domain due to spam filters, please > use the Web based form from CCL Home Page > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > --=_alternative 0083242F88256FEA_= Content-Type: text/html; charset="US-ASCII"
Please note that the price of the web-based training is $175 per person.  The scheduled, in-person workshops are $500 per person per day.  I apologize for the misunderstanding.

Jeff
--
Jeffrey L. Nauss, Ph.D.
Lead Training Scientist
Accelrys
10188 Telesis Court, Suite 100
San Diego, CA 92121-4779

Phone: +1-858-799-5555
Fax: +1-858-799-5100
http://www.accelrys.com/training

"Computational Chemistry List" <chemistry-request.-at-.ccl.net> wrote on 04/21/2005 12:22:34 PM:

> Accelrys Inc. are holding the following training workshops at during June.
>  These events are designed to help you get more value from your Accelrys
> software, helping you to better accomplish your research goals.
>
> Costs are $500 per day - discounts are available for multiple course
> registrations or for registrations of multiple customers from one
> organisation.
>
> PARIS, FRANCE
>
> Introduction to MS Modeling           22 June
> Introduction to Crystal Modeling      23-24 June
> Introduction to MS Modeling           27 June
> Introduction to Polymer Modeling      28-29 June
> Introduction to Quantum Mechanics     30 June ? 1 July
>
> For course details and registration see:
> http://www.accelrys.com/training/matsci/schedule.html
>
> BURLINGTON, MA
>
> Introduction to Cerius2                    12-13 June
> Small Molecule and Drug Design             14-15 June
> Library Design and Analysis                18-19 June
> Pharmacophore Generation with Catalyst     20-21 June
> Accord Chemistry SDK                       27-28 June
>
> For course details and registration see:
> http://www.accelrys.com/training/cheminf/schedule.html
> and/or http://www.accelrys.com/training/rdd/schedule.html
>
> WEB BROADCASTS
>
> Solvation Models in CHARMm      13 June (1pm PDT or 21:00 GMT)
> Solvation Models in CHARMm      14 June (7am PDT or 15:00 GMT)
>
> For course details and registration see:
> http://www.accelrys.com/training/general/calendar_online.html
>
> Questions regarding scheduling and content should be directed to
> workshops.-at-.accelrys.com
>
> --
> Jeffrey L. Nauss, Ph.D.
> Lead Training Scientist
> Accelrys
> 10188 Telesis Court, Suite 100
> San Diego, CA 92121-4779
>
> Phone: +1-858-799-5555
> Fax: +1-858-799-5100
> http://www.accelrys.com/training
>
>
>
>
> -= This is automatically added to each message by the mailing script =-
> To send e-mail to subscribers of CCL put the string CCL: on your Subject: line
> and send your message to:  CHEMISTRY.-at-.ccl.net
>
> Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST.-at-.ccl.net
> HOME Page: http://www.ccl.net   | Jobs Page: http://www.ccl.net/jobs
>
> If your is mail bouncing from ccl.net domain due to spam filters, please
> use the Web based form from CCL Home Page
> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+
>
>
>
>
>
--=_alternative 0083242F88256FEA_=-- From chemistry-request@ccl.net Thu Apr 21 23:31:21 2005 Received: from smtp2.Stanford.EDU (smtp2.Stanford.EDU [171.67.16.125]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3M3VEGI021493 for ; Thu, 21 Apr 2005 23:31:14 -0400 Received: from [171.65.23.152] (B157-PowerBookG4.Stanford.EDU [171.65.23.152]) by smtp2.Stanford.EDU (8.12.11/8.12.11) with ESMTP id j3M2ID9T019429 for ; Thu, 21 Apr 2005 19:18:14 -0700 Message-ID: <42685EE5.2000202 ~~ stanford.edu> Date: Thu, 21 Apr 2005 19:18:13 -0700 From: Xavier Deupi User-Agent: Mozilla Thunderbird 1.0.2 (Macintosh/20050317) X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry ~~ ccl.net Subject: local dielectric constant Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Hi, I'd like to know if anybody out there has tried to estimate local values of the dielectric constant at specific sites of a protein. I guess it has to be possible, but I'm not sure how to face the problem. Thanks in advance, xavi -- Xavier Deupi, Ph.D. Department of Molecular and Cellular Physiology Beckman Center for Molecular and Genetic Medicine (B161) 279 Campus Drive, Stanford University School of Medicine Stanford, CA 94305 (USA) E-mail: Xavier.Deupi ~~ stanford.edu Phone: +1 (650) 725-6497 Fax : +1 (650) 725-8021