From owner-chemistry@ccl.net Wed Oct 4 03:55:01 2006 From: "Mateusz Witkowski big_mateo:inbox.com" To: CCL Subject: CCL:G: BSSE once again Message-Id: <-32702-061004034115-1134-+bZhLt62MRrBcHTJBlGxKA%a%server.ccl.net> X-Original-From: Mateusz Witkowski Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=US-ASCII Date: Tue, 3 Oct 2006 22:35:33 -0800 Mime-Version: 1.0 Sent to CCL by: Mateusz Witkowski [big_mateo(!)inbox.com] Hello Wise people, Can anyone give me a hint what is wrong with my counterpoise calculations? This is what I got: SCF Done: E(RHF) = -931.742867574 A.U. after 32 cycles Counterpoise: doing DCBS calculation for fragment 1 NewBq=T SCF Done: E(RHF) = -392.501290674 A.U. after 15 cycles Counterpoise: doing DCBS calculation for fragment 2 NewBq=T SCF Done: E(RHF) = -539.230773654 A.U. after 16 cycles Counterpoise: doing MCBS calculation for fragment 1 SCF Done: E(RHF) = -392.496409251 A.U. after 15 cycles Counterpoise: doing MCBS calculation for fragment 2 SCF Done: E(RHF) = -539.226629598 A.U. after 16 cycles Counterpoise: corrected energy = -933.981740166762 Counterpoise: BSSE energy = 0.018295779437 As you can see there is an unreasonable difference between uncorrected vs corrected energies and the BSSE energy definitely doesn't relate to any of these values. The job ends without any error message so I think this is not related to Gaussian. Could it be a consequence of only partially optimized system and if yes than could you please tell me why and what can be done in such situations? As always - I will appreciate your help! Regards, Mateo From owner-chemistry@ccl.net Wed Oct 4 07:00:00 2006 From: "Mateusz Witkowski big_mateo=-=inbox.com" To: CCL Subject: CCL: BSSE once again Message-Id: <-32703-061004055610-30337-FQSa2B4ZdnbBa1+ThqYlDQ%a%server.ccl.net> X-Original-From: Mateusz Witkowski Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=US-ASCII Date: Wed, 4 Oct 2006 01:56:05 -0800 Mime-Version: 1.0 Sent to CCL by: Mateusz Witkowski [big_mateo-$-inbox.com] I've managed to sort out the problem. Silly mistake. Everything is OK. Mateo ____________________________________________________________ GET FREE 5GB ONLINE STORAGE - Safely store your documents, photos and music online! Visit http://www.inbox.com/storage to find out more! From owner-chemistry@ccl.net Wed Oct 4 09:07:01 2006 From: "Eric Scerri scerri,,chem.ucla.edu" To: CCL Subject: CCL: WebElements news feature on new book on the periodic table Message-Id: <-32704-061004084859-14842-3SrdImGtyhsZpuGHp5XvZw**server.ccl.net> X-Original-From: Eric Scerri Content-Type: multipart/alternative; boundary=Apple-Mail-10--877173931 Date: Wed, 4 Oct 2006 05:48:56 -0700 Mime-Version: 1.0 (Apple Message framework v728) Sent to CCL by: Eric Scerri [scerri * chem.ucla.edu] --Apple-Mail-10--877173931 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; format=flowed > > see > > http://nexus.webelements.info/?q=node/1042 > > > > > --Apple-Mail-10--877173931 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=US-ASCII
= --Apple-Mail-10--877173931-- From owner-chemistry@ccl.net Wed Oct 4 10:43:00 2006 From: "Judith Bandy jbandy-.-inforsense.com" To: CCL Subject: CCL: FIRST ANNOUNCEMENT: InforSense Users Conference and Symposium Message-Id: <-32705-061004103956-2744-tU4U4YUR734TGvaTKHH6Ng-.-server.ccl.net> X-Original-From: "Judith Bandy" Date: Wed, 4 Oct 2006 10:39:55 -0400 Sent to CCL by: "Judith Bandy" [jbandy-x-inforsense.com] InforSense Users Conference December 6 2006, Cambridge, UK Translational Medicine Symposium December 7 2006, Cambridge, UK ------------------------------------------------------------------------ - Dear Colleague, We are very pleased to invite you to the Second InforSense Users Conference and Translational Medicine Symposium, to be held on December 6 and 7 2006, in Hinxton, Cambridge, UK. ------------------------------------------------------------------------ - The InforSense Users Conference will provide you with the opportunity to learn how InforSense KDE is being used to enable business-critical decision making across a variety of industries. Contributions from Keynote Speakers, InforSense KDE users, Partners and InforSense Product Specialists will help you to maximize the value of InforSense technology in your organization. You will also have time to network with others in the InforSense community and the chance to provide your input into future integrative analytics product plans. Register at www.inforsense.com/usersconference to reserve your place and receive further information for the Users Conference. ------------------------------------------------------------------------ - The Translational Medicine Symposium, brings together top thought leaders and practitioners in the Translational Medicine arena - from pharmaceutical and biotechnology organizations, biomedical research institutes, and academia - to explore together current trends, opportunities and unmet needs. The Symposium will provide a valuable opportunity for key players in the field to present the current state of the art through invited scientific and technical presentations. It will also provide a forum to discuss the requirements for informatics between and across the many different disciplines that comprise Translational Medicine. Register at www.inforsense.com/transmedsymposium to reserve your place and receive further information for the Translational Medicine Symposium. ------------------------------------------------------------------------ - Both events will take place at the Wellcome Trust Conference Centre, set in beautiful parkland on the Wellcome Trust Genome Campus, near Cambridge, UK (www.wtconference.org.uk). Attendance is free of charge and you can register for either or both events. We look forward to meeting you in Cambridge! Should you have any questions, please call Susanne Schneider-Wiedrich at +44 207 808 9500 or send e-mail to information ~~ inforsense.com. Judith Bandy PhD Director Marketing Communications InforSense Ltd 459a Fulham Road London SW10 9UZ UK +44 (0)207 808 9526 www.inforsense.com From owner-chemistry@ccl.net Wed Oct 4 13:08:00 2006 From: "Mark D Mackey mark]_[cresset-bmd.com" To: CCL Subject: CCL: Cresset User Group Meeting Message-Id: <-32706-061004130707-32157-YViMCDtad6ODvhgJynbLOQ*server.ccl.net> X-Original-From: "Mark D Mackey" Date: Wed, 4 Oct 2006 13:07:06 -0400 Sent to CCL by: "Mark D Mackey" [mark{}cresset-bmd.com] Cresset announces its first User Group Meeting, to be held at its offices in Letchworth, UK on Tuesday 24th October 2006. Agenda 09:00 Welcome and Introduction (Andy Vinter) 09:10 New Features in Release 2.3 of FieldScreen (Mark Mackey) 09:40 User Discussion Forum 10:50 Coffee 11:10 FieldTemplater Case Studies and Discussion (Tim Cheeseright) 12:00 Lunch 12:45 Case Studies, Presented by Users 13:35 New products: FieldAlign (Mark Mackey) 13:55 New products: FieldDB (Sally Rose) 14:05 Future Directions (Andy Vinter) 14:30 Free time for discussion, demos, tea 15:00 Close The meeting is free, so places are limited. Please contact Julia Dale j.dale|-|cresset-bmd.com if you would like to attend and places will be allocated on a first come first served basis. See www.cresset-bmd.com for more information on Cresset and its molecular field software for ligand-based virtual screening and finding the bioactive conformation. -- Dr Mark Mackey Cresset BioMolecular Discovery Ltd From owner-chemistry@ccl.net Wed Oct 4 14:34:00 2006 From: "Jozsef Csontos jozsefcsontos/a\creighton.edu" To: CCL Subject: CCL: ccl archive search Message-Id: <-32707-061004142103-30666-35fPAQyuEpBo8i2akzbSsg---server.ccl.net> X-Original-From: Jozsef Csontos Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Wed, 04 Oct 2006 13:20:28 -0500 Mime-Version: 1.0 Sent to CCL by: Jozsef Csontos [jozsefcsontos++creighton.edu] Dear Members, maybe I just missed something, but how can I search in the ccl archive? Where can I get username and password? Thanks, Jozsef -- Jozsef Csontos, Ph.D. Department of Biomedical Sciences Creighton University, Omaha, NE From owner-chemistry@ccl.net Wed Oct 4 15:24:01 2006 From: "Igor Filippov Contr igorf^helix.nih.gov" To: CCL Subject: CCL: ccl archive search Message-Id: <-32708-061004151235-22138-ePdMJ6Pkgn9OWEC2krDTxQ[*]server.ccl.net> X-Original-From: "Igor Filippov [Contr]" Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Wed, 04 Oct 2006 15:12:28 -0400 Mime-Version: 1.0 Sent to CCL by: "Igor Filippov [Contr]" [igorf~!~helix.nih.gov] I'm not sure, but I would try the obvious first:Cheers, Igor On Wed, 2006-10-04 at 14:40, Jozsef Csontos jozsefcsontos/acreighton.edu wrote: > Sent to CCL by: Jozsef Csontos [jozsefcsontos++creighton.edu] > Dear Members, > > maybe I just missed something, but > how can I search in the ccl archive? > Where can I get username and password? > > Thanks, > Jozsef From owner-chemistry@ccl.net Wed Oct 4 16:02:00 2006 From: "Lukasz Cwiklik cwiklik|*|gmail.com" To: CCL Subject: CCL: ccl archive search Message-Id: <-32709-061004155633-16162-yGBoDJIRPx4qWZyVcjwL2g#server.ccl.net> X-Original-From: "Lukasz Cwiklik" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Wed, 4 Oct 2006 21:56:28 +0200 MIME-Version: 1.0 Sent to CCL by: "Lukasz Cwiklik" [cwiklik#gmail.com] On 10/4/06, Jozsef Csontos jozsefcsontos/acreighton.edu wrote: > Sent to CCL by: Jozsef Csontos [jozsefcsontos++creighton.edu] > Dear Members, > > maybe I just missed something, but > how can I search in the ccl archive? > Where can I get username and password? Yes, this is quite funny. Few months ago it took me a while to realize how to search it (and I would say my 'computer literacy' is not low ;) The user name and password are written explicitly in the authentication window which appears on the screen. Read it carefully! Very 'unstandard' method, I would say, but it works. For quick searches I also advise google with 'site:ccl.net' keyword. Best, Lukasz -- Lukasz Cwiklik http://www.molecular.cz/~cwiklik From owner-chemistry@ccl.net Wed Oct 4 16:37:01 2006 From: "Jozsef Csontos jozsefcsontos-*-creighton.edu" To: CCL Subject: CCL: ccl archive search Message-Id: <-32710-061004160438-18147-xCzvlNjqCAJllThp2gFCwA||server.ccl.net> X-Original-From: Jozsef Csontos Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Wed, 04 Oct 2006 15:04:28 -0500 Mime-Version: 1.0 Sent to CCL by: Jozsef Csontos [jozsefcsontos[#]creighton.edu] Yeah, sorry for disturbing you:( On Wed, 2006-10-04 at 15:30 -0400, Igor Filippov Contr igorf^helix.nih.gov wrote: > Sent to CCL by: "Igor Filippov [Contr]" [igorf~!~helix.nih.gov] > I'm not sure, but I would try the obvious first:Cheers, > Igor > > On Wed, 2006-10-04 at 14:40, Jozsef Csontos jozsefcsontos/acreighton.edu > wrote: > > Sent to CCL by: Jozsef Csontos [jozsefcsontos++creighton.edu] > > Dear Members, > > > > maybe I just missed something, but > > how can I search in the ccl archive? > > Where can I get username and password? > > > > Thanks, > > Jozsef> > > -- Jozsef Csontos, Ph.D. Department of Biomedical Sciences Creighton University, Omaha, NE From owner-chemistry@ccl.net Wed Oct 4 17:34:00 2006 From: "Shobe, David David.Shobe###sud-chemie.com" To: CCL Subject: CCL: ccl archive search Message-Id: <-32711-061004172655-6391-CFZb8NSgysV8KSsEUi7gNw++server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 4 Oct 2006 23:26:25 +0200 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [David.Shobe[-]sud-chemie.com] > From http://www.ccl.net/chemistry/aboutccl/instructions/: "9. Searching CCL Archives. ========================== While in the past CCL Archives could be searched, the search of the whole CCL archive is currently disabled. This is a CPU and I/O intensive task and current CCL server is too weak to handle this load. Recently (Dec. 2005) the text search of past CCL Messages was enabled at: http://www.ccl.net/htdig It is password protected so the robots do not start scores of searches to harvest email address. Login name: ccl Password: search Past messages constitute only about 10% of the holdings of CCL archives, but a separate server would be needed for full search. This will only happen if the subscribers of CCL support the list by using CCL services: http://server.ccl.net/chemistry/aboutccl/supporting/" --David Shobe -----Original Message----- > From: owner-chemistry * ccl.net [mailto:owner-chemistry * ccl.net] Sent: Wednesday, October 04, 2006 4:41 PM To: Shobe, David Subject: CCL: ccl archive search Sent to CCL by: Jozsef Csontos [jozsefcsontos[#]creighton.edu] Yeah, sorry for disturbing you:( On Wed, 2006-10-04 at 15:30 -0400, Igor Filippov Contr igorf^helix.nih.gov wrote: > Sent to CCL by: "Igor Filippov [Contr]" [igorf~!~helix.nih.gov] > I'm not sure, but I would try the obvious first:Cheers, > Igor > > On Wed, 2006-10-04 at 14:40, Jozsef Csontos jozsefcsontos/acreighton.edu > wrote: > > Sent to CCL by: Jozsef Csontos [jozsefcsontos++creighton.edu] > > Dear Members, > > > > maybe I just missed something, but > > how can I search in the ccl archive? > > Where can I get username and password? > > > > Thanks, > > Jozsef> > > -- Jozsef Csontos, Ph.D. Department of Biomedical Sciences Creighton University, Omaha, NEhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. Thank you. From owner-chemistry@ccl.net Wed Oct 4 18:09:01 2006 From: "Debasis Sengupta dxs!^!cfdrc.com" To: CCL Subject: CCL: ccl archive search Message-Id: <-32712-061004160438-123456-mIT8IGGWo5ZpwzwKLEpJmg!=!server.ccl.net> X-Original-From: Debasis Sengupta Date: Wed, 04 Oct 2006 14:41:03 -0500 MIME-Version: 1.0 Sent to CCL by: Debasis Sengupta [dxs~!~cfdrc.com] Login : ccl passwd: search see the instruction in the login panel. Igor Filippov Contr igorf^helix.nih.gov wrote: >Sent to CCL by: "Igor Filippov [Contr]" [igorf~!~helix.nih.gov] >I'm not sure, but I would try the obvious first:Cheers, >Igor > >On Wed, 2006-10-04 at 14:40, Jozsef Csontos jozsefcsontos/acreighton.edu >wrote: > > >>Sent to CCL by: Jozsef Csontos [jozsefcsontos++creighton.edu] >>Dear Members, >> >>maybe I just missed something, but >>how can I search in the ccl archive? >>Where can I get username and password? >> >>Thanks, >>Jozsef >> >> Debasis Sengupta, Ph.D CFD Research Corporation Chemical and Materials Technology 215 Wynn Drive, Huntsville, AL 35805 Ph: 256-726-4944 Fax: 256-726-4806 http://www.cfdrc.com