From owner-chemistry@ccl.net Tue Jun 8 01:08:01 2010 From: "Roby Kurian Roby_Kurian-$-umit.maine.edu" To: CCL Subject: CCL: Program to calculate chemical exchange rates from NMR spectra Message-Id: <-42067-100607141742-1350-nfHVRPZvFaQYxsq++xsyaw---server.ccl.net> X-Original-From: "Roby Kurian" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 07 Jun 2010 14:16:25 -0400 MIME-Version: 1.0 Sent to CCL by: "Roby Kurian" [Roby_Kurian*o*umit.maine.edu] Hi Kalju, I think this will help me a lot. It would be great if you could share it with me. Thanks Roby Kurian Graduate student University of Maine "CCL Subscribers" writes: > >Sent to CCL by: "Kalju Kahn" [kalju*|*chem.ucsb.edu] > >Hi Roby, > >I have some Mathematica scripts that accomplish this for two peaks via a >solution to the McConnell. I probably need to tweak it for your special >case. Let me know if this might be useful. > >Cheers, > >Kalju > > >> >> On Wed, Jun 2, 2010 at 9:53 AM, Roby Kurian >> Roby_Kurian.%%.umit.maine.edu wrote: >>> >>> Sent to CCL by: "Roby Kurian" [Roby_Kurian/a\umit.maine.edu] >>> >>> Hi All, >>> I was looking for a program to calculate chemical exchange rates from >>> peak broadening in NMR spectra. I found an old paper (J.C.S.Dalton 1982) >>> where they have calculated exchange rates using a program called Trigen >>> three. I couldn't find any more >>> info on this program or the method they used. >>> >>> Any suggestions much appreciated. >>> >>> Thanks in advance >>> >>> Roby Kurian >>> >>> >>> >>> Roby Kurian >>> Graduate Student >>> Dept of Chemistry >>> University of Maine> >>> >>> >> >> >> >> --> >> >> > > >~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ >Dr. Kalju Kahn >Department of Chemistry and Biochemistry >UC Santa Barbara, CA 93106 > > From owner-chemistry@ccl.net Tue Jun 8 14:14:00 2010 From: "Molina Jose Ra jmolina a unsa.edu.ar" To: CCL Subject: CCL:G: g03 error message Message-Id: <-42068-100608121657-21473-vDZPVqSz2YApArz6+6jkCQ~~server.ccl.net> X-Original-From: "Molina Jose Ra" Date: Tue, 8 Jun 2010 12:16:56 -0400 Sent to CCL by: "Molina Jose Ra" [jmolina===unsa.edu.ar] Dear Everyone, I would like to thank who get me the following usefull answer to my question. I started an frequencie calculation with am1, g03 but the run failed giving the following error message: Rd Pntr 20480 Length 45056 Error termination in NtrErr: NtrErr Called from FileIO. I used the following route for calculation: %chk=pruam1freque.chk %mem=2GB %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------------- # freq=noraman hf scrf=(solvent=water,pcm) int=am1 I use optimized cartesian coordinates. Can anybody tell me how to solve this problem?Thanks a lot! From owner-chemistry@ccl.net Tue Jun 8 15:14:00 2010 From: "liu junjun ljjlp03(_)gmail.com" To: CCL Subject: CCL: minimization program for small molecules Message-Id: <-42069-100607112409-29195-RO1UkFTYlwaOHFv64XSHqw(_)server.ccl.net> X-Original-From: liu junjun Content-Type: multipart/alternative; boundary=001636e90761ca20720488717a80 Date: Mon, 7 Jun 2010 10:27:59 -0400 MIME-Version: 1.0 Sent to CCL by: liu junjun [ljjlp03 . gmail.com] --001636e90761ca20720488717a80 Content-Type: text/plain; charset=ISO-8859-1 Hi there, Anybody knows a program do minimization with MM2 force filed (or other force fields)? I have a set of small molecules need to be minimized. I want the program to read only the 3D structure coordinates and does not require to prepare the topology file for each molecule. Thanks! Junjun --001636e90761ca20720488717a80 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi there,

Anybody knows a program do minimization with MM2 force fil= ed (or other force fields)? I have a set of small molecules need to be mini= mized. I want the program to read only the 3D structure coordinates and doe= s not require to prepare the topology file for each molecule.

Thanks!

Junjun
--001636e90761ca20720488717a80-- From owner-chemistry@ccl.net Tue Jun 8 16:44:00 2010 From: "Close, David M. CLOSED===mail.etsu.edu" To: CCL Subject: CCL:G: g03 error message Message-Id: <-42070-100608162815-29377-Z3ucIv8sPnOVNXcMTRw03w a server.ccl.net> X-Original-From: "Close, David M." Content-Class: urn:content-classes:message Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="us-ascii" Date: Tue, 8 Jun 2010 16:27:35 -0400 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED..mail.etsu.edu] Molina: You have an error in your input file. There is no way to tell without seeing the actual input file. Maybe there is a hint in the output. How much output did you get? First you want to see an echo of the input coordinates. Are they present? =20 Regards, Dave Close -----Original Message----- > From: owner-chemistry+closed=3D=3Detsu.edu ~ ccl.net [mailto:owner-chemistry+closed=3D=3Detsu.edu ~ ccl.net] On Behalf Of = Molina Jose Ra jmolina a unsa.edu.ar Sent: Tuesday, June 08, 2010 12:17 PM To: Close, David M. Subject: CCL:G: g03 error message Sent to CCL by: "Molina Jose Ra" [jmolina=3D=3D=3Dunsa.edu.ar] Dear Everyone, I would like to thank who get me the following usefull answer to my question. =20 =20 I started an frequencie calculation with am1, g03 but the run failed giving the following error message: Rd Pntr 20480 Length 45056 Error termination in NtrErr: NtrErr Called from FileIO. I used the following route for calculation: %chk=3Dpruam1freque.chk %mem=3D2GB %nproc=3D1 Will use up to 1 processors via shared memory. ------------------------------------------------- # freq=3Dnoraman hf scrf=3D(solvent=3Dwater,pcm) int=3Dam1=20 I use optimized cartesian coordinates. Can anybody tell me how to solve this problem?Thanks a lot! -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Tue Jun 8 23:39:01 2010 From: "Anoja Wickrama Arachchilage pushpamaliwaa]![yahoo.com" To: CCL Subject: CCL:G: TD-DFT calculation Message-Id: <-42071-100607013434-31005-0doRIZALcrdAlcOSKjjT9A+*+server.ccl.net> X-Original-From: "Anoja Wickrama Arachchilage" Date: Mon, 7 Jun 2010 01:34:32 -0400 Sent to CCL by: "Anoja Wickrama Arachchilage" [pushpamaliwaa..yahoo.com] Hi, The experimental XPS measurements of a compound that I am studying resulted a satellite shake-up at the high energy end of O 1s spectrum. I would like to simulate the shake-up and see how it agree with the experimental results. I have read few articles regarding the simulations using TD-DFT method in gaussian. As I have simulted the ionization potentials using ADF package. Is there any TD-DFT calculations at ADF package, which will help to simulate shake-ups. I would rather appreciate if someone can provide information regarding this type of simulations. Anoja