From owner-chemistry@ccl.net Fri Jul 9 00:29:00 2010 From: "srikanth Pedireddy srikanth.pedireddy-#-gmail.com" To: CCL Subject: CCL: Calculation of Hubbard U values. Message-Id: <-42263-100709002705-1774-HMXrxJ2fZMORFvJNPL+Uyw~~server.ccl.net> X-Original-From: "srikanth Pedireddy" Date: Fri, 9 Jul 2010 00:27:04 -0400 Sent to CCL by: "srikanth Pedireddy" [srikanth.pedireddy[A]gmail.com] Some one please help me telling how to calculate Hubbard U values for Boron, Nitrogen and Carbon. thank you. by srikanth From owner-chemistry@ccl.net Fri Jul 9 02:41:00 2010 From: "Kamalakar Jadhav kjadhav||vlifesciences.com" To: CCL Subject: CCL: Lead Optimization: Beyond Docking! Message-Id: <-42264-100709023943-9732-xX9d02LYkOmlbs7AsHosUw%%server.ccl.net> X-Original-From: "Kamalakar Jadhav" Date: Fri, 9 Jul 2010 02:39:42 -0400 Sent to CCL by: "Kamalakar Jadhav" [kjadhav(~)vlifesciences.com] A free Webinar on 23 July 2010 Topic: Structure-based compound optimization prioritization and evolution: (SCOPE), Lead Optimization: Beyond Docking! This exclusive SCOPE webinar covers: * How to identify the key residues important in modulating activity * How to get lead optimization clues for maximizing favorable interactions with key residues * How to overcome insensitive docking methods * How to screen lead compounds based on the required properties that interact favorably with the key residue * How to do activity prediction of newly designed compound The webinar lasts for about 30 minutes followed by an interactive Q & A session. Limited seats - register now http://www.vlifesciences.com/webinar/Webinar.php From owner-chemistry@ccl.net Fri Jul 9 10:57:01 2010 From: "Jens Spanget-Larsen spanget-,-ruc.dk" To: CCL Subject: CCL:G: G09 option "SelectAnharmonicModes" Message-Id: <-42265-100709093431-26196-yOKo9hHDmiGySfoE5RpwRQ*server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 09 Jul 2010 15:34:18 +0200 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget|ruc.dk] Dear CCl! One of the new possibilities with Gaussian09 is the option "SelectAnharmonicModes" within the context of an anharmonic frequency calculation: freq=(Anharmonic,SelectAnharmonicModes) The "SelectAnharmonicModes" option means that the numerical differentiation of the Hessian will be performed only with respect to the selected modes instead of with respect to all the modes, thereby offering the possibility of an approximate analysis with substantial savings in CPU time. We have performed B3LYP/6-31G* frequency calculations on a series of intramolecularly H-bonded hydroxy carbonyl compounds at three levels of approximation: (1) Harmonic app., (2) Anharmonic app. with selection only of the OH-stretching mode, and (3) full anharmonic app. We have established near-linear relationships between the three sets of data, but with a striking deviation for one compound, namely for acetylacetone enol. For this compound we obtain the following OH-stretching wavenumber [mode #32]: (1) 3025 cm-1, (2) 2998 cm-1, and (3) 2478 cm-1. The result (2) is simply unrealistic, and is inconsistent with the general trend of the results for the series. However, when I perform a calculation with selection only of mode #34 (sym. methyl CH-stretching), I obtain a large anharmonic shift, not of mode #34, but of mode #32 (the OH-stretching). This is quite mysterious; there is no substantial mechanical coupling between the modes #32 and #34. I wonder whether there is a bug in G09. Any comments? Yours, Jens >--< ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science (18.1) Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget**ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------