From owner-chemistry@ccl.net Tue May 6 08:02:01 2008 From: "JITEN SINGH jiten]![postech.ac.kr" To: CCL Subject: CCL: DFT-D using Turbomole Message-Id: <-36896-080506030254-32125-symDzLKxK28Vc1o5rFyrgA###server.ccl.net> X-Original-From: "JITEN SINGH" Date: Tue, 6 May 2008 03:02:51 -0400 Sent to CCL by: "JITEN SINGH" [jiten]^[postech.ac.kr] Hi all, Grimme's method for the calculation of DFT-D has been found to be implemented in Turbomole V5.10. However, the manual is not clearly documented for the usage of in the turbomole manual. I am wondering if someone provide a step by step instructions to use DFT-D with turbomole. I am familiar with rimp2 and ridft Your help will be highly appreciated. Best wishes, Jiten From owner-chemistry@ccl.net Tue May 6 11:48:00 2008 From: "Daniel Jana dfjana*_*gmail.com" To: CCL Subject: CCL: DFT-D using Turbomole Message-Id: <-36897-080506113734-26550-h9m5MRM0JaVu4SYVGU/N2g\a/server.ccl.net> X-Original-From: Daniel Jana Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 06 May 2008 16:36:28 +0200 MIME-Version: 1.0 Sent to CCL by: Daniel Jana [dfjana-$-gmail.com] Hello! JITEN SINGH jiten]![postech.ac.kr wrote: > Grimme's method for the calculation of DFT-D has been found to be implemented in Turbomole V5.10. However, the manual is not clearly documented for the usage of in the turbomole manual. I am wondering if someone provide a step by step instructions to use DFT-D with turbomole. > This post in the Turbomole forum should be helpful: http://www.turbo-forum.com/index.php?topic=175.0 Best regards, Daniel Jana From owner-chemistry@ccl.net Tue May 6 14:07:01 2008 From: "Barry Hardy barry.hardy ~~ vtxmail.ch" To: CCL Subject: CCL: Program for eCheminfo Drug Discovery Workshop Week (Oxford, 21-25 July 2008) Message-Id: <-36898-080506140423-27993-qpCFFO4+pPwQSr7c/eeRQg(-)server.ccl.net> X-Original-From: Barry Hardy Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1252; format=flowed Date: Tue, 06 May 2008 20:04:07 +0200 MIME-Version: 1.0 Sent to CCL by: Barry Hardy [barry.hardy*vtxmail.ch] The program, abstracts and schedule for the 5 Day eCheminfo Hands-on Drug Discovery Workshop Week (21-25 July 2008) at the Medical Sciences Teaching Center, Oxford University, Oxford, UK is now available at: http://barryhardy.blogs.com/cheminfostream/2008/05/program-schedul.html Topics to be covered: Virtual Screening & Docking; Structure-based Drug Design; Ligand Optimisation & Library Design; Structure Search, Similarity and Property Estimation; Data Mining, Analysis & Visualisation; Pharmacophore Modelling for Lead Identification; Fragment-based Drug Design; QSAR-based Predictive Toxicology; and Quantitative Spectrometric Data-Activity Relationship Modelling. To complete registration arrangements for the workshop, please contact Nicki.Douglas –(at)- douglasconnect.com, +41 61 851 0461 best regards Barry Hardy eCheminfo Community of Practice http://echeminfo.colayer.net/ Douglas Connect +41 61 851 0170 From owner-chemistry@ccl.net Tue May 6 22:30:01 2008 From: "Jiten jiten/a\postech.ac.kr" To: CCL Subject: CCL: DFT-D using Turbomole Message-Id: <-36899-080506222648-1728-wkALTZx1620obpeaWUDH8Q(!)server.ccl.net> X-Original-From: "Jiten" Content-Transfer-Encoding: 7bit Content-Type: text/plain; format=flowed; charset="iso-8859-1"; reply-type=response Date: Wed, 7 May 2008 10:58:21 +0900 MIME-Version: 1.0 Sent to CCL by: "Jiten" [jiten*_*postech.ac.kr] Thanks Jana for the useful link - before this I just treid by putting $disp in the control file in the ridft run using B97-D - it worked. Either we can define the C6 and Ro terms for each of the aroms just after the $disp - otherwise it will take the default value as defined in the manual or J. Comput Chem 27:1787 (2006) With regards, Jiten ----- Original Message ----- > From: "Daniel Jana dfjana*_*gmail.com" To: "SINGH, JITEN " Sent: Tuesday, May 06, 2008 11:36 PM Subject: CCL: DFT-D using Turbomole > > Sent to CCL by: Daniel Jana [dfjana-$-gmail.com] > Hello! > > JITEN SINGH jiten]![postech.ac.kr wrote: >> Grimme's method for the calculation of DFT-D has been found to be >> implemented in Turbomole V5.10. However, the manual is not clearly >> documented for the usage of in the turbomole manual. I am wondering if >> someone provide a step by step instructions to use DFT-D with turbomole. >> > > This post in the Turbomole forum should be helpful: > http://www.turbo-forum.com/index.php?topic=175.0 > > Best regards, > Daniel Janahttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > > >