From owner-chemistry@ccl.net Thu Aug 11 06:25:35 2005 From: "CCL" To: CCL Subject: CCL: FTrees 1.5 released! Message-Id: <-28958-050811061045-6589-jTKKlThOvCLwkE03HCXsVw!=!server.ccl.net> X-Original-From: Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="US-ASCII" MIME-Version: 1.0 Sent to CCL by: Dear CClers, BioSolveIT proudly announces the release of FTrees 1.5, a computer program for fuzzy similarity searching. Here are some of FTrees' highlights: * Speed: scan a quarter million compounds in 1 (one) minute on a standard PC * De Novo: build new ligands with FTrees-FS by searching fragment spaces (10^18 virtual compounds can be processed in about 5 minutes) * SAR: apart from connectivity, FTrees also captures physico-chemical properties of functional groups - SAR's can be detected on the fly * Scaffold hopping: structurally diverse molecules may be detected as highly similar feature trees This is new in Version 1.5: * FlexLM for Linux * Improved Match Search algorithm * Speed-up: comparisons that ran over hours now run in a matter of seconds * Improved error logging: see which molecules failed to convert to feature trees and why * Unwanted molecules can be filtered from conversion with new control flags * and much more Start reaping your knowledge from the feature tree and download your evaluation copy today at http://www.biosolveit.de/ftrees Happy FTree-ing, -the developers of FlexX =================================================================== The 3rd FlexX DOCKING WORKSHOP will take place November 10-11, 2005 Bonn-Cologne, Germany (TBA) Register today! Space is limited. More information on this high-quality workshop and how to register: http://www.biosolveit.de/workshops/2005 =================================================================== From owner-chemistry@ccl.net Thu Aug 11 10:05:27 2005 From: "CCL" To: CCL Subject: CCL: W:Want to be a ccler Message-Id: <-28959-050811100411-2925-jTKKlThOvCLwkE03HCXsVw*_*server.ccl.net> X-Original-From: "JaeHong Shin" Sent to CCL by: "JaeHong Shin" Want to be a ccler From owner-chemistry@ccl.net Thu Aug 11 10:19:44 2005 From: "CCL" To: CCL Subject: CCL: field option in G98 Message-Id: <-28960-050810044521-6820-jTKKlThOvCLwkE03HCXsVw(_)server.ccl.net> X-Original-From: Ohyun Kwon Content-Type: TEXT/PLAIN; charset=US-ASCII MIME-Version: 1.0 Sent to CCL by: Ohyun Kwon Dear CCLers; I would greatly appreciate it if anyone could give some advices on geometry optimization with electric field by Gaussian98 or 03. Thank you so much in advance. Yours, Tommy Tommy Ohyun Kwon, Ph.D School of Chemistry and Biochemistry Georgia Institute of Technology Atlanta Georgia, 30332 Email: ohyun.kwon(_)chemistry.gatech.edu From owner-chemistry@ccl.net Thu Aug 11 11:39:20 2005 From: "CCL" To: CCL Subject: CCL: W:Oligosaccharide-protein binding data Message-Id: <-28961-050811113511-4365-jTKKlThOvCLwkE03HCXsVw]^[server.ccl.net> X-Original-From: "Richard Leo Wood" Sent to CCL by: "Richard Leo Wood" Hi all: I'm wondering if anyone can point me to where I could find some data on oligosaccharide-protein binding. I need to locate a consistent, well defined set of oligosacharride-protein binding data, which will be needed in order to validate any force-field that I would like to develop. TIA, Richard From owner-chemistry@ccl.net Thu Aug 11 12:39:47 2005 From: "CCL" To: CCL Subject: CCL: Freq calculation problem Message-Id: <-28962-050811123844-27002-jTKKlThOvCLwkE03HCXsVw[-]server.ccl.net> X-Original-From: Zhendong Zhao Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Mime-Version: 1.0 Sent to CCL by: Zhendong Zhao Hi All, I clarify my question again. I wish I can get your help this time. I check a equilibrium geometry to make sure it is a minium by doing freq calculation under casscf(10,10)/6-31G(d,p) using G03. My input file content is: %mem=512mb %chk=sp-cas-freq #CAS(10,10)/6-31G(D,P) Guess=(Read) geom=checkpoint Freq Test NoSym cas 0 1 There is 145 orbital functions in this calculations. But I encounter this error:: First order MCSCF but last itn is Quadratic Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= -57 NMat= 56 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. GetSCM: Allocation for REFSC failed: Core=1500889096 Need=1524519266 GauSpace=1500889096 MaxMem=67108864 Avail=67108864. Error termination via Lnk1e in /usr/local/g03/l510.exe at Thu Aug 4 12:48:38 2005. Does it mean the machine is short of memory or scratch space? What should I do to overcome this problem? Thanks a lot. Zhendong Zhao Graduate Student Olemiss