From owner-chemistry@ccl.net Mon Apr 2 12:57:01 2007 From: "Schrodinger Announcements announce/./schrodinger.com" To: CCL Subject: CCL: Schrodinger Spring Webinars Message-Id: <-33946-070402124702-570-vWVCzRXQCkhxewZ/S3X8KA*server.ccl.net> X-Original-From: "Schrodinger Announcements" Date: Mon, 2 Apr 2007 12:46:58 -0400 Sent to CCL by: "Schrodinger Announcements" [announce%x%schrodinger.com] Dear Colleagues, Schrodinger is pleased to announce a new series of webcast seminars for this spring. With featured speakers that include Schrodinger product managers, applications scientists, and outside speakers, seminar topics include: - Combinatorial docking with CombiGlide: Methodology and results - Schrodinger Induced Fit Docking: Methodology and Results - Glide: Methodology, developments, and current applications - QPLD: A QM/MM approach to docking - Using mixed QM/MM methods to obtain an atomically detailed view of biochemical and biophysical processes - Phase 2.5: Software features and applications - Glide XP fragment docking and structure-based pharmacophores - Predicting ligand binding energies using FEP methods with MCPRO+ Seminars begin Thursday, April 5th and run weekly through May 31st. The complete schedule, along with abstracts and registration details, is available on our website at: http://www.schrodinger.com/Spring2007Webinars.html The webcast seminars last approximately one hour, including time for question and answer sessions. The number of connections is limited, so please register in advance to ensure your participation. Sincerely, Mike Campbell Schrodinger Media Director From owner-chemistry@ccl.net Mon Apr 2 13:32:01 2007 From: "Jens Olof Ryden josr20[-]sussex.ac.uk" To: CCL Subject: CCL:G: Basis set Message-Id: <-33947-070402115749-27521-9rDjRORZGea7S+n2+5oVKg+/-server.ccl.net> X-Original-From: "Jens Olof Ryden" Date: Mon, 2 Apr 2007 11:57:46 -0400 Sent to CCL by: "Jens Olof Ryden" [josr20(a)sussex.ac.uk] Dear CCL users, Anyone who knows if the Slater orbitals DZ, DZP and TZP normally agrees better with the Gaussian orbitals 6-31G, 6-31G(d,p) and 6-311G(d,p) than to the Gaussian orbitals 6-31G(d), 6-31+G(d,p) and 6-311+G(d,p) respectively? (Sorry for asking a perhaps simple/stupid question, but I can't find a proper answer elsewhere!) Best wishes, J Ryden From owner-chemistry@ccl.net Mon Apr 2 14:07:00 2007 From: "Jeff Nauss jnauss(-)accelrys.com" To: CCL Subject: CCL: Accelrys Customer Training for April and May 2007 Message-Id: <-33948-070402135012-30048-wsqHhLf0JCwkeWHKwZ2CXQ!A!server.ccl.net> X-Original-From: Jeff Nauss Content-Type: text/plain; charset="US-ASCII" Date: Mon, 2 Apr 2007 10:49:51 -0700 MIME-Version: 1.0 Sent to CCL by: Jeff Nauss [jnauss++accelrys.com] Accelrys Inc. are holding the following training workshops during April and May. These events are designed to help you get more value from your Accelrys software, helping you to better accomplish your research goals. For the on-line presentations, the price is $175 per three hour session for all customers. ONLINE TRAINING Insight II to Discovery Studio Migration 5 Apr (7am PDT) Catalyst Migration 11 Apr (4pm BST) Introduction to Discovery Studio 12 Apr (7am PDT) Introduction to Materials Studio 17 Apr (4pm BST) Scripting in Materials Studio 18 Apr (8am GMT) Insight II to Discovery Studio Migration 1 May (7am PDT) Introduction to Discovery Studio 3 May (4pm GMT) Catalyst Migration 9 May (4pm BST) Solvation Models in CHARMm 16 May (7am PDT) Introduction to Materials Studio 15 May (8am BST) QSAR in Materials Studio 16 May (8am BST) SAN DIEGO Cost for this workshop is $1000 per person for the two day workshop. BTcl Scripting with Discover 10/11 April 2007 Further details can be found on our website at http://www.accelrys.com/services/training/general/calendar.html. Please visit http://www.accelrys.com/services/training/ for a complete list of available workshops and opportunities. 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/services/training/ From owner-chemistry@ccl.net Mon Apr 2 14:45:01 2007 From: "Eduardo Lemos de Sa edulsa(!)quimica.ufpr.br" To: CCL Subject: CCL:G: error in PCM calculations Message-Id: <-33949-070330183315-6174-f/yADe7xi0JBjyOD3bd2vw{=}server.ccl.net> X-Original-From: "Eduardo Lemos de Sa" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Fri, 30 Mar 2007 19:32:56 -0300 (BRT) MIME-Version: 1.0 Sent to CCL by: "Eduardo Lemos de Sa" [edulsa+/-quimica.ufpr.br] Sirs and Ladies I have worked with applications of DFT to mono and binuclear vanadium organometallics. In my recent jobs, I have noted a frequent error message in calculations that don’t have normal terminations in gaussian 98. The output message shows me something like the following Eigenvalues --- 0.33913 0.33913 0.33914 0.33914 0.34140 Eigenvalues --- 0.34140 0.34140 0.34140 0.34167 0.34167 Eigenvalues --- 0.34167 0.34167 0.37575 0.37575 0.37582 Eigenvalues --- 0.375821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 . . . Eigenvalues --- 1000.00000 RFO could not converge Lambda in 999 iterations. Linear search skipped for unknown reason. Error termination via Lnk1e in /usr/local/g98/l103.exe. Job cpu time: 0 days 17 hours 37 minutes 29.8 seconds. File lengths (MBytes): RWF= 180 Int= 0 D2E= 0 Chk= 19 Scr= 1 Segmentation fault (core dumped) I found this error message in CCL´s repository, but I could not find a simple answer or hint. My input file (keywords) are: %mem=10mw %chk=v2opri8.solv.tolu.chk #p b3lyp/lanl2dz opt scf(maxcycle=256) scrf(pcm,solv=toluene) gfprint gfinput iop(6/7=3) I changed %mem to 20, 30, 100 and did not matter: the error message is kept. Please, could you help me? Thank you a lot in advance Yours Eduardo -- Eduardo Lemos de Sa edulsa * quimica.ufpr.br Professor Adj. IV - Departamento de Quimica Universidade Federal do Parana C. P. 19081 81531-990 Curitiba/PR - Brazil Fone (41) 3361 3300 From owner-chemistry@ccl.net Mon Apr 2 16:38:00 2007 From: "Andrew Good andrew.good*bms.com" To: CCL Subject: CCL: CCG Excellence Student Travel Awards - deadline extended to Apr 6 Message-Id: <-33950-070402163712-5448-8DZURNgPnmCXCGz0Zst4Fg^^^server.ccl.net> X-Original-From: "Andrew Good" Date: Mon, 2 Apr 2007 16:37:08 -0400 Sent to CCL by: "Andrew Good" [andrew.good^^^bms.com] 5 1150 CCG Excellence Student Travel Award Stipends Available for the Fall 2007 Boston ACS The CCG Excellence Awards have been created to stimulate graduate student participation in COMP Division activities (symposia and poster sessions) at ACS National Meetings. Those eligible for a CCG Excellence Award are graduate students of the Americas in good standing who present work within the COMP program, either in oral or poster format. Winners receive 1,150, as well as a copy of CCG's MOE (Molecular Operating Environment) software with a one-year license. They are also honored during a ceremony at the COMP Division Poster Session. For details of application requirments visit the CCG Award url at http://membership.acs.org/C/COMP/CCG/ccg.html From owner-chemistry@ccl.net Mon Apr 2 17:13:01 2007 From: "Shobe, David David.Shobe[A]sud-chemie.com" To: CCL Subject: CCL:G: error in PCM calculations Message-Id: <-33951-070402165431-11916-bEMRMVi0SUDaVAfW5ryP2g=server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 2 Apr 2007 22:54:07 +0200 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [David.Shobe ~ sud-chemie.com] Eduardo, Adding more memory or disk is unlikely to remove this error. The error has to do with the geometrical optimization algorithm, and fixing it requires changing the options for the OPT keyword. Restarting the calculation with "opt=(calcfc,maxcyc=256) geom=check guess=read" is likely to help. Also with vanadium (or other TM) complexes you may want to check the energy calculated at each step and make sure there aren't any "wild" increases or decreases of energy: this indicates the wavefunction jumping from one electronic state to another. This behavior always messes up geometry optimization. Regards, --David Shobe Süd-Chemie, Inc. Attention to detial is essentail. -----Original Message----- > From: owner-chemistry=-=ccl.net [mailto:owner-chemistry=-=ccl.net] Sent: Friday, March 30, 2007 6:33 PM To: Shobe, David Subject: CCL:G: error in PCM calculations Sent to CCL by: "Eduardo Lemos de Sa" [edulsa+/-quimica.ufpr.br] Sirs and Ladies I have worked with applications of DFT to mono and binuclear vanadium organometallics. In my recent jobs, I have noted a frequent error message in calculations that don't have normal terminations in gaussian 98. The output message shows me something like the following Eigenvalues --- 0.33913 0.33913 0.33914 0.33914 0.34140 Eigenvalues --- 0.34140 0.34140 0.34140 0.34167 0.34167 Eigenvalues --- 0.34167 0.34167 0.37575 0.37575 0.37582 Eigenvalues --- 0.375821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 . . . Eigenvalues --- 1000.00000 RFO could not converge Lambda in 999 iterations. Linear search skipped for unknown reason. Error termination via Lnk1e in /usr/local/g98/l103.exe. Job cpu time: 0 days 17 hours 37 minutes 29.8 seconds. File lengths (MBytes): RWF= 180 Int= 0 D2E= 0 Chk= 19 Scr= 1 Segmentation fault (core dumped) I found this error message in CCL´s repository, but I could not find a simple answer or hint. My input file (keywords) are: %mem=10mw %chk=v2opri8.solv.tolu.chk #p b3lyp/lanl2dz opt scf(maxcycle=256) scrf(pcm,solv=toluene) gfprint gfinput iop(6/7=3) I changed %mem to 20, 30, 100 and did not matter: the error message is kept. Please, could you help me? Thank you a lot in advance Yours Eduardo -- Eduardo Lemos de Sa edulsa|,|quimica.ufpr.br Professor Adj. IV - Departamento de Quimica Universidade Federal do Parana C. P. 19081 81531-990 Curitiba/PR - Brazil Fone (41) 3361 3300http://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 Mon Apr 2 21:03:00 2007 From: "Robert Q Topper rtopper\a/monmouth.edu" To: CCL Subject: CCL: ECCC11 Has Begun, Please Join Us Message-Id: <-33952-070402210059-3746-anyacX30wX9BVcu1ODuwWA]~[server.ccl.net> X-Original-From: "Robert Q Topper" Date: Mon, 2 Apr 2007 21:00:55 -0400 Sent to CCL by: "Robert Q Topper" [rtopper- -monmouth.edu] The 11th Electronic Computational Chemistry Conference, or ECCC11, is now underway at http://eccc.monmouth.edu. The science presented in this year's conference is of very high quality, and we hope that you will join us. Participation is completely free, so please come and check out the interesting work and join in the online discussions! We would like to gratefully acknowledge sponsorship of the ECCC11 Special Awards program by Scientific Computing and Modeling NV (ADF), SimBioSys, Inc. (SPROUT, eHiTS, CheVi) and Synergix, Ltd (Molecular Conceptor). Please join me in thanking these outstanding companies for their support of the international computational chemistry community. We are also grateful to Jan and the CCL for supporting the ECCC throughout the years. With best wishes, Robert Topper, Monmouth University Olga Dmitrenko, University of Delaware ECCC11 Co-Organizers Scientific Organizing Committee: Noah W. Allen, University of North Carolina-Asheville (USA) Thomas R. Cundari, University of North Texas (USA) Walter M. F. Fabian, Karl-Franzens Universitt Graz (Austria) John McKelvey, McKelvey Computational Chemistry (USA) Sudhakar V. Pamidighantam, National Center for Supercomputing Applications (USA) Jens Spanget-Larsen, Roskilde University (Denmark)