From owner-chemistry@ccl.net Sat Feb 17 03:26:01 2007 From: "Nuno Loureiro Ferreira nunolf-,-ci.uc.pt" To: CCL Subject: CCL: Experimental data: protein diffusion coefficients Message-Id: <-33631-070217032246-3275-0UrvqLVww0Je50yNyrV84Q#,#server.ccl.net> X-Original-From: Nuno Loureiro Ferreira Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 17 Feb 2007 08:22:22 +0000 MIME-Version: 1.0 Sent to CCL by: Nuno Loureiro Ferreira [nunolf#%#ci.uc.pt] Hi again Forgot to tell you that I'm searching for this experimental data, in order to compare with theoretical results obtained from hydrodynamics calculations. Best, N. Nuno Loureiro Ferreira nunolf-#-ci.uc.pt wrote: > Sent to CCL by: "Nuno Loureiro Ferreira" [nunolf\a/ci.uc.pt] > Hi * > > I'm trying to find experimental data values on translational diffusion coefficients (Dt) of proteins on methanol. > > Though I've done some research on the net, I was not successful. I only found out Dt values for proteins in aqueous solutions, which is expected since this is the natural environment of most of the proteins. Nonetheless, several studies were done on proteins in different chemical environments, namely when determining NMR structures. > > Do you people know of the existence of exp. Dt values for proteins in methanol? > Cheers, > Nuno> > > > > > From owner-chemistry@ccl.net Sat Feb 17 04:01:01 2007 From: "Taye Beyene Demisse sene3095^^yahoo.com" To: CCL Subject: CCL: Copy Message-Id: <-33632-070216095114-1606-8kLkstCzi9ylcah9FVIhKw{}server.ccl.net> X-Original-From: "Taye Beyene Demisse" Date: Fri, 16 Feb 2007 09:51:11 -0500 Sent to CCL by: "Taye Beyene Demisse" [sene3095- -yahoo.com] Dear subscribers peace first. I tried to copy an optimizd structure from gausview to word. How can I copy and paste the optimized structure from gaussview to word. Thank you. Taye From owner-chemistry@ccl.net Sat Feb 17 11:03:01 2007 From: "errol lewars elewars^trentu.ca" To: CCL Subject: CCL:G: IRC in general and in Gaussian Message-Id: <-33633-070217103858-13054-eu1NsLLR5OVtozQ9HU8dmg ~ server.ccl.net> X-Original-From: errol lewars Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 17 Feb 2007 09:39:25 -0500 MIME-Version: 1.0 Sent to CCL by: errol lewars [elewars(~)trentu.ca] 2007 Feb 17 Hello, An IRC rarely if ever goes all the way to a relative minimum. Try to get it to go to a distinctly recognizable structure; if you are not satisfied with this structure, use its geometry as input to a standard geometry optimization, which should give a proper relative minimum. I commonly use Maxpoints 20, Stepsize 10, but the stepsize may have to be reduced, with a corresponding increase in maxpoints. E. Lewars === Steve Williams willsd : appstate.edu wrote: > > Sent to CCL by: Steve Williams [willsd:-:appstate.edu] > I am studying a series of gas phase, rather small molecule reactions. > My initial investigations have shown that geometries and thermal > corrections from MP2 6-31++G(d) optimizations and frequency > calculations, followed by higher accuracy single point calculations > gives quite nice agreement with a good deal of experimental data. > Vizualization of the single imaginary frequency mode for transition > state optimizations always shows a mode the appears to be the desired > reaction coordinate. I have been using IRC calculations with the > above MP2 method to confirm that reaction transition states connect > desired reactants and products, which they seem to do. I am doing > these in mass weighted coordinates in Gaussian 03, but I do not think > my question is at all specific to Gaussian. My question is: > > How far along a reaction coordinate should an IRC be followed to > confirm the connection to products and reactants? For my studies the > reactant side and product side final structures (seen in a viz. > program) look like they would eventually converge to the reactant or > product structure. However, in most cases if I continue the IRC with > too many points (or too far along the reaction coordinate) the > calculation fails with an scf convergence error method. Scf=(qc,vtl) > allows the IRC to go a bit farther than the default DIIS converger, > but it eventually fails as well. My reactions are bimolecular with > bimolecular products and the reaction coordinates are mostly H atom > transfers. So, is there any general opinion out there on "how far" is > "far enough" to claim that an IRC calculation demonstrates the > connection from reactants to products via a transition state. > Thanks for any advice. > > Steve Williamshttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > From owner-chemistry@ccl.net Sat Feb 17 12:01:00 2007 From: "Jim Kress ccl_nospam^^^kressworks.com" To: CCL Subject: CCL:G: Density of states Message-Id: <-33634-070216121606-25171-asPbM5nngXjsS4BM1QjWLQ:+:server.ccl.net> X-Original-From: "Jim Kress" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 16 Feb 2007 11:45:35 -0500 MIME-Version: 1.0 Sent to CCL by: "Jim Kress" [ccl_nospam{}kressworks.com] Try AOMix www.sg-chem.net/aomix/ Jim > -----Original Message----- > From: Orlin Blajiev Orlin.Blajiev^^vub.ac.be > [mailto:owner-chemistry_._ccl.net] > Sent: Friday, February 16, 2007 3:29 AM > To: Kress, Jim > Subject: CCL:G: Density of states > > > Sent to CCL by: Orlin Blajiev [Orlin.Blajiev]-[vub.ac.be] Hi, > > Could you please let me know if there is a ready program or > haw such can be written in order to plot Density of states > from Gaussian and Gamess calculations. I would like to have > not only the total DOS, but that one per atom and per s,p,d.. states. > > Thank you > > Olrin Blajiev > > -- > ECASIA '07 will take place in Brussels > > From 9th to 14th September 2007 > http://www.ecasia07.be/ > > > Orlin Blajiev > Department of Metallurgy, Electrochemistry and Materials > Science Faculty of Applied Science Vrije Universiteit Brussel > Pleinlaan 2, B-1050 Brussels Belgium > > http://www.vub.ac.be/META/ > > tel.: 32-(0)2-6293538 > fax : 32-(0)2-6293200 > > > > -= This is automatically added to each message by the mailing > script =- To recover the email address of the author of the > message, please change the strange characters on the top line > to the _._ sign. You can also look up the X-Original-From: line > in the mail header.> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, > Password: search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+ > > > > > From owner-chemistry@ccl.net Sat Feb 17 18:25:00 2007 From: "GennadyL Lavrenty Gutsev gennady.gutsev:_:famu.edu" To: CCL Subject: CCL:G: computations of hyperpolarizabilities in Gaussian 2003 Message-Id: <-33635-070217154254-4580-D4wf5evuzSHrKN9jYUzeHQ|*|server.ccl.net> X-Original-From: "GennadyL Lavrenty Gutsev" Date: Sat, 17 Feb 2007 15:42:51 -0500 Sent to CCL by: "GennadyL Lavrenty Gutsev" [gennady.gutsev,+,famu.edu] Could you please to share your experience in computations of hyperpolarizbilities (thePOLAR keyword) using G03? In particular, what is the meaning of "K-blocks" and their units? Thanks in advance, Gennady Gutsev gennady.gutsev!A!famu.edu