From owner-chemistry@ccl.net Thu Feb 21 02:21:00 2008 From: "Dr. Niharendu Choudhury nihcho:_:barc.gov.in" To: CCL Subject: CCL: Force-field parameters for Thioflavin-T Message-Id: <-36334-080221001911-25379-XTz9WzxO6kfx4/qX1Q42Zw#%#server.ccl.net> X-Original-From: "Dr. Niharendu Choudhury" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 21 Feb 2008 10:02:37 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: "Dr. Niharendu Choudhury" [nihcho[a]barc.gov.in] Dear all, I am looking for force-field parameters for Thioflavin-T according to CHARMM potential functions (force-field). Is there anybody to help me? Thanks Nihar ************************************************************************* * * * Dr. Niharendu Choudhury Tel: 91-22-2559 5089 * * Theoretical Chemistry Section, Fax: 91-22-2550 5151 * * RC & CD Division, Chemistry Group, 91-22-2551-9613 * * Mod. Lab, Email: nihcho!^!barc.gov.in * * Trombay, Mumbai-400 085 * * INDIA * * * * Residence Tel. No. 91-22-2552 7832 * ************************************************************************* ------------------------------------------------- From owner-chemistry@ccl.net Thu Feb 21 03:27:00 2008 From: "Carsten Wittekindt wittekindt/a\cosmologic.de" To: CCL Subject: CCL: Announcement: Integration of COSMOfrag and COSMOsim into Pipeline Pilot Components Message-Id: <-36335-080220121305-4878-Nhfj0TOPKwmJ37usGVcJzQ%a%server.ccl.net> X-Original-From: Carsten Wittekindt Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: multipart/alternative; boundary="Boundary-00=_NQFvHvJ6lsNzPxn" Date: Wed, 20 Feb 2008 17:23:41 +0100 MIME-Version: 1.0 Sent to CCL by: Carsten Wittekindt [wittekindt++cosmologic.de] --Boundary-00=_NQFvHvJ6lsNzPxn Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: quoted-printable Cear CCL'ers! COSMOlogic announces the integration of COSMOfrag and COSMOsim functionalit= ies within SciTegic's Pipeline Pilot product. COSMOfrag is a tool which facilitates high throughput ADME property predict= ions with COSMOtherm by replacing the time-consuming calculation of sigma-p= rofiles with DFT/COSMO calculations by an approximate composition of the si= gma-profile from fragments of precalculated DFT/COSMO files. Currently, com= ponents for relevant ADME property predictions are available: Intestinal Absorption Coefficient, Blood-Brain Partitioning Coefficient, Binding to Human Serum Albumin, Octanol-Water Partition Coefficient, Water solubility. In addition, a component for the prediction of soil sorption is available COSMOsim is a tool for drug similarity and bio-isoster screening based on q= uantum chemical electrostatics. Since our COSMO-RS theory has shown the imp= act of =C3=8F=C2=83-profile on most physicochemical behaviour, suitable =C3= =8F=C2=83-profiles are a necessary (though not sufficient) precondition for= good physiological behaviour and receptor binding. We therefore developed = COSMOsim for bio-isoster searches based on surface polarity similarity. Sin= ce the similarity of drugs is calculated on properties, not on chemical str= uctures, scaffold hopping is automatically included and COSMOsim often lead= s to novel ideas of bio-isosteric groups. All Pipeline Pilot components are client site integrations and are availabl= e free of charge for COSMOfrag and COSMOsim customers. Please contact info-= at-cosmologic.de for download access. =46or further details about our methods and applications refer to our web p= age www.cosmologic.de and www.cosmologic.de/LifeScience/main_LifeScience.ht= ml =2D-=20 Dr. Carsten Wittekindt COSMOlogic GmbH & Co. KG Phone +49-2171-363667 Burscheider Str. 515 Fax +49-2171-73168-9 D-51381 Leverkusen Email wittekindt#cosmologic.de Germany Web http://www.cosmologic.de --Boundary-00=_NQFvHvJ6lsNzPxn Content-Type: text/html; charset="utf-8" Content-Transfer-Encoding: quoted-printable

Cear CCL'ers!

COSMOlogic announces the integration of COSMOfrag and COSMOsim functiona= lities within SciTegic's Pipeline Pilot product.

COSMOfrag is a tool which facilitates high throughput ADME property pred= ictions with COSMOtherm by replacing the time-consuming calculation of sigm= a-profiles with DFT/COSMO calculations by an approximate composition of the= sigma-profile from fragments of precalculated DFT/COSMO files. Currently, = components for relevant ADME property predictions are available:

  • Intestinal Absorption Coefficient,
  • Blood-Brain Partitioning Coefficient,
  • Binding to Human Serum Albumin,
  • Octanol-Water Partition Coefficient,
  • Water solubility.

In addition, a component for the prediction of soil sorption is availabl= e

COSMOsim is a tool for drug similarity and bio-isoster screening based o= n quantum chemical electrostatics. Since our COSMO-RS theory has shown the = impact of =CF=83-profile on most physicochemical behaviour, suitable =CF=83= =2Dprofiles are a necessary (though not sufficient) precondition for good p= hysiological behaviour and receptor binding. We therefore developed COSMOsi= m for bio-isoster searches based on surface polarity similarity. Since the = similarity of drugs is calculated on properties, not on chemical structures= , scaffold hopping is automatically included and COSMOsim often leads to no= vel ideas of bio-isosteric groups.

All Pipeline Pilot components are client site integrations and are avail= able free of charge for COSMOfrag and COSMOsim customers. Please contact in= fo-at-cosmologic.de for download access.

For further details about our methods and applications refer to our web = page www.cosmologic.de and www.cosmologic.de/LifeScience/main_LifeScience.h= tml

--

Dr. Carsten Wittekindt

COSMOlogic GmbH & Co. KG Phone +49-2171-363667

Burscheider Str. 515 Fax +49-2171-73168-9

D-51381 Leverkusen Email wittekindt#cosmologic.de

Germany Web http://www.cosmologic.de

--Boundary-00=_NQFvHvJ6lsNzPxn-- From owner-chemistry@ccl.net Thu Feb 21 08:44:00 2008 From: "Ridha Khalfa khalfaridha!^!hotmail.com" To: CCL Subject: CCL:G: How to Fix ccordinates in ONIOM calculations in cartesian coordinates Message-Id: <-36336-080221084131-5627-U212J891jQQ4rfvMa3KbGQ-$-server.ccl.net> X-Original-From: "Ridha Khalfa" Date: Thu, 21 Feb 2008 08:41:27 -0500 Sent to CCL by: "Ridha Khalfa" [khalfaridha _ hotmail.com] Dear All, I am trying to run an ONIOM calculation using Cartesian coordinates where the MM section is fixed. I looked in the G03 manual where it says to use -1 instead of 0 in the second field. However that did not work. not sure why? part of my input file is: #N ONIOM(MPW1PW91/6-31g(d,p):UFF=qeq)=EmbedCharge opt=Loose Int(grid=SG1) energy minimisation in AKR1C1 ONIOM with aa's to reactants using DFT 4 1 0 1 0 1 N -1 x1 y1 z1 M C -1 x2 y2 z2 M C -1 x3 y3 z3 M O -1 x4 y4 z4 M C -1 x5 y5 z5 M C -1 x6 y6 z6 M O -1 x7 y7 z7 M O -1 x8 y8 z8 M H -1 x9 y9 z9 M H -1 x10 y10 z10 M H -1 x11 y11 z11 M H -1 x12 y12 z12 M H -1 x13 y13 z13 M H -1 x14 y14 z14 M H -1 x15 y15 z15 M N -1 x16 y16 z16 M C -1 x17 y17 z17 M C -1 x18 y18 z18 M O -1 x19 y19 z19 M The error message i got: Symbolic Z-matrix: Charge = 4 Multiplicity = 1 for low level calculation on real system. Charge = 0 Multiplicity = 1 for high level calculation on model system. Charge = 0 Multiplicity = 1 for low level calculation on model system. WANTED A FLOATING POINT NUMBER AS INPUT. FOUND A STRING AS INPUT. N -1 x1 y1 z1 M ? Error termination via Lnk1e in /bb/che/wilkiej/g03/l101.exe at Thu Feb 21 13:40:02 2008. Job cpu time: 0 days 0 hours 0 minutes 0.4 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= Can someone tell me what i m doing wrong? From owner-chemistry@ccl.net Thu Feb 21 09:23:01 2008 From: "Shuwen Yao lilichemistry]=[yahoo.com" To: CCL Subject: CCL:G: programming wave function extraction from G03 output Message-Id: <-36337-080221050901-11249-y39BanZ7RKvz3T38LgOKrQ{:}server.ccl.net> X-Original-From: "Shuwen Yao" Date: Thu, 21 Feb 2008 05:08:57 -0500 Sent to CCL by: "Shuwen Yao" [lilichemistry{}yahoo.com] Hi, any of you could show me a place to get a free software extracting the wave function coefficients matrix from g03( gaussian 03)output file. Any clue is highly appreciated. Yours, shuwew From owner-chemistry@ccl.net Thu Feb 21 10:02:01 2008 From: "Alcides Simao alsimao~~gmail.com" To: CCL Subject: CCL: Gaussian03 error Message-Id: <-36338-080220181409-23795-+kLRHPYrfJDI8PzOibj/hg[-]server.ccl.net> X-Original-From: "Alcides Simao" Content-Type: multipart/alternative; boundary="----=_Part_1707_20926750.1203545911619" Date: Wed, 20 Feb 2008 22:18:31 +0000 MIME-Version: 1.0 Sent to CCL by: "Alcides Simao" [alsimao-,-gmail.com] ------=_Part_1707_20926750.1203545911619 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi Erdem! Try to make opt=(z.matrix,restart,nolinear,maxstep=200) freq rb3lyp/lanl2dz/dga1 the %chk location should have the location of the checkpoint of the last calculation. But it would help if you send your input and the last iteration of the output file. Best Regards, Alcides 2008/2/20, Erdem YILDIRIM ekyildirim....gmail.com : > > > Sent to CCL by: "Erdem YILDIRIM" [ekyildirim*gmail.com] > Hello > > Can anyone help me wtih the "Gradient out of range" error message in > Gausian03. I am using B3LYP/LANL2DZ basis set and trying to do optimization > and frequency calculatios. What shoul I do get rid of from this error. Thank > you for your helps. > > > Erdem> > > ------=_Part_1707_20926750.1203545911619 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi Erdem!

Try to make

opt=(z.matrix,restart,nolinear,maxstep=200) freq rb3lyp/lanl2dz/dga1

the %chk location should have the location of the checkpoint of the last calculation. But it would help if you send your input and the last iteration of the output file.

Best Regards,

Alcides

2008/2/20, Erdem YILDIRIM ekyildirim....gmail.com <owner-chemistry..ccl.net>:

Sent to CCL by: "Erdem  YILDIRIM" [ekyildirim*gmail.com]
Hello

Can anyone help me wtih the "Gradient out of range" error message in Gausian03. I am using B3LYP/LANL2DZ basis set and trying to do optimization and frequency calculatios. What shoul I do get rid of from this error. Thank you for your helps.


Erdem



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------=_Part_1707_20926750.1203545911619-- From owner-chemistry@ccl.net Thu Feb 21 11:58:01 2008 From: "Pierre Archirel pierre.archirel-,-lcp.u-psud.fr" To: CCL Subject: CCL: solvation of OH- in alcohols Message-Id: <-36339-080221115630-26500-x+6Rmy6ORdbaFLdSqYo6OQ * server.ccl.net> X-Original-From: "Pierre Archirel" Date: Thu, 21 Feb 2008 11:56:26 -0500 Sent to CCL by: "Pierre Archirel" [pierre.archirel^_^lcp.u-psud.fr] Dear collegues, I need the Gibbs free energy of solvation of OH- in alcohols, could you give me values and/or references? Thanks a lot Pierre Archirel, LCP, universite Paris-Sud, France pierre.archirel[#]lcp.u-psud.fr From owner-chemistry@ccl.net Thu Feb 21 13:01:01 2008 From: "Dimitri Svistunenko svist{}essex.ac.uk" To: CCL Subject: CCL:G: Isotropic and anisotropic spin couplings why are they not in output? Message-Id: <-36340-080221115020-26080-yCZ2b+aj/uX9jjbBzCO1WA:-:server.ccl.net> X-Original-From: "Dimitri Svistunenko" Date: Thu, 21 Feb 2008 11:50:16 -0500 Sent to CCL by: "Dimitri Svistunenko" [svist|a|essex.ac.uk] G3 gives In the output file, G03 gives the Isotropic Fermi Contact Couplings listing, followed by the Spin Dipole Couplings and the Anisotropic Spin Dipole Couplings in Principal Axis System, when a B3LYP/6-31G* job is run on a small paramagnetic molecule (~40 atoms). When the same calculation is rum for a big structure (~200 atoms), these parts are missing in the output file. My question is should any keyword be present to have this output bits printed in the output file. Is it printed by default for small structures? From owner-chemistry@ccl.net Thu Feb 21 14:17:00 2008 From: "=?ISO-8859-1?Q?Sina_T=FCreli?= sinatureli-x-gmail.com" To: CCL Subject: CCL: Self Consistent Reaction Field Message-Id: <-36341-080220160913-11585-pzT5OgVGz/sw5S9TD+XpSQ . server.ccl.net> X-Original-From: "=?ISO-8859-1?Q?Sina_T=FCreli?=" Content-Type: multipart/alternative; boundary="----=_Part_3243_12337822.1203541371806" Date: Wed, 20 Feb 2008 23:02:51 +0200 MIME-Version: 1.0 Sent to CCL by: "=?ISO-8859-1?Q?Sina_T=FCreli?=" [sinatureli]=[gmail.com] ------=_Part_3243_12337822.1203541371806 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline I just wanted to bring up my question once more since it was not answered. On Mon, Feb 18, 2008 at 5:17 AM, Sina T reli sinatureli-,-gmail.com < owner-chemistry]_[ccl.net> wrote: > > Sent to CCL by: "Sina T reli" [sinatureli\a/gmail.com] > Greetings, > > I have a question about scrf. While calculationg UV-spectrum of molecules, > if we take them to be inside protein enviroment ligated to some protein > side-chain, is it a good idea to use scrf and if it is what should be the > index of refraction and dielectric constant to be used? Since it is burried > inside the protein I assume a dielectric constant of 4-6 would be okay but I > am not sure about the refractive index. > > Thanks...> > > ------=_Part_3243_12337822.1203541371806 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline I just wanted to bring up my question once more since it was not answered.

On Mon, Feb 18, 2008 at 5:17 AM, Sina T reli sinatureli-,-gmail.com <owner-chemistry]_[ccl.net> wrote:

Sent to CCL by: "Sina  T  reli" [sinatureli\a/gmail.com]
Greetings,

I have a question about scrf. While calculationg UV-spectrum of molecules, if we take them to be inside protein enviroment ligated to some protein side-chain, is it a good idea to use scrf and if it is what should be the index of refraction and dielectric constant to be used? Since it is burried inside the protein I assume a dielectric constant of 4-6 would be okay but I am not sure about the refractive index.

Thanks...



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------=_Part_3243_12337822.1203541371806-- From owner-chemistry@ccl.net Thu Feb 21 14:51:01 2008 From: "Adam Tenderholt atenderholt() gmail.com" To: CCL Subject: CCL:G: programming wave function extraction from G03 output Message-Id: <-36342-080221142523-21446-HdX8MIWNneCoXK+O0thGxA]_[server.ccl.net> X-Original-From: "Adam Tenderholt" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 21 Feb 2008 11:18:20 -0800 MIME-Version: 1.0 Sent to CCL by: "Adam Tenderholt" [atenderholt-,-gmail.com] HI Shuwew, Please take a look at cclib (http://cclib.sourceforge.net). It is a python library for extracting information, such as wavefunction coefficients, from the output of several quantum chemistry programs (including Gaussian). It is distributed under an open-source license (LGPL). Depending what you want to do with this information, you may also want to look at QMForge (http://qmforge.sourceforge.net) or GaussSum (http://gausssum.sourceforge.net). Adam P. S. Disclaimer: I am a developer for both cclib and QMForge. On Thu, Feb 21, 2008 at 2:08 AM, Shuwen Yao lilichemistry]=[yahoo.com wrote: > > Sent to CCL by: "Shuwen Yao" [lilichemistry{}yahoo.com] > Hi, any of you could show me a place to get a free software extracting the wave function coefficients matrix from g03( gaussian 03)output file. Any clue is highly appreciated. > Yours, > shuwew> > > From owner-chemistry@ccl.net Thu Feb 21 15:32:01 2008 From: "Nihan Aldis naldis a gmail.com" To: CCL Subject: CCL:G: TD - DFT Gaussian error Message-Id: <-36343-080221144143-30296-RtUHdgPHJRAIkBfWgbV7TA###server.ccl.net> X-Original-From: "Nihan Aldis" Date: Thu, 21 Feb 2008 14:41:39 -0500 Sent to CCL by: "Nihan Aldis" [naldis^^gmail.com] Hi I was trying to run a TD calculation using Gaussian 03. But it continuously giving the error: NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH INITIALIZATION PASS ************************************************ ** ERROR IN INITNF. NUMBER OF VARIABLES ( 72) ** ** INCORRECT (SHOULD BE BETWEEN 1 AND 50) ** ************************************************ Error termination via Lnk1e in /home/g03/l114.exe at Wed Feb 20 15:20:57 2008. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 13 Scr= 1 The comand line I used was #p TD-B3LYP/6-31G* opt=Z-matrix gfinput iop(6/7=3) I cannot understand what is mean by incorrect number of variables? Doses than mean the number of degrees of freedom of the molecule should be less than 50 to run the TD job? Thanks From owner-chemistry@ccl.net Thu Feb 21 16:31:00 2008 From: "David Hose anthrax_brothers(a)hotmail.com" To: CCL Subject: CCL: solvation of OH- in alcohols Message-Id: <-36344-080221162751-31345-L0OZXJMfQcRyJW4rvWCKQg,server.ccl.net> X-Original-From: "David Hose" Date: Thu, 21 Feb 2008 16:27:47 -0500 Sent to CCL by: "David Hose" [anthrax_brothers^hotmail.com] Try, Y. Marcus. Gibbs energies of transfer of anions from water to mixed aqueous organic solvents. Chem Rev 2007, 107(9) pp 3880 - 3897. Yizhak Marcus has published a lot on transfer free energies, so an author search should help you out. Regards, Dave. Sent to CCL by: "Pierre Archirel" [pierre.archirel^_^lcp.u-psud.fr] Dear collegues, I need the Gibbs free energy of solvation of OH- in alcohols, could you give me values and/or references? Thanks a lot Pierre Archirel, LCP, universite Paris-Sud, France pierre.archirel:lcp.u-psud.fr From owner-chemistry@ccl.net Thu Feb 21 17:06:01 2008 From: "Darryl Reid darryl.reid*gmail.com" To: CCL Subject: CCL: Computing on graphical processors Message-Id: <-36345-080221150659-17076-c/bQH1w0iisW/OAe3pgUlQ ~ server.ccl.net> X-Original-From: "Darryl Reid" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 21 Feb 2008 13:21:16 -0500 MIME-Version: 1.0 Sent to CCL by: "Darryl Reid" [darryl.reid%gmail.com] John, I have just posted some details on the SimBioSys blog (http://www.simbiosys.ca/blog/) gaming GPUs and gaming processors. About a year ago the potential of using the Cell processor inside the PlayStation PS3 became very attractive. We've explained this in the White Paper here: http://www.simbiosys.ca/science/white_papers/eHiTS_on_the_Cell.pdf. This might answer some of your questions. I realize the Cell isn't a video card processor per se but it is an example of using gaming processors for scientific computation. I've outlined the majority of advantages there. Our interest is not specifically in the PS3 platform but rather in the advantages of the Cell processor and we are working on testing our port on the IBM QS21 board (a Cell board) at present also. Comments welcomed. Darryl On Sat, Feb 16, 2008 at 8:11 PM, John McKelvey jmmckel,,gmail.com wrote: > Hello.. > > It seems that there is beginning to be significant efforts to do processing > using video card processors. Could someone comment on this as to why this > is being so successful [probably many factors, I suppose], what kinds of > computations work well on them, and what kinds of work probably do not work > well on them.... and why? > > Thanks! > > John McKelvey > From owner-chemistry@ccl.net Thu Feb 21 20:22:00 2008 From: "Alexandr Isayev alex%a%ccmsi.us" To: CCL Subject: CCL: 8th Southern School on Computational Chemistry and Materials Science Message-Id: <-36346-080221201920-3790-iZl89DEAgTRr054uam0rDA**server.ccl.net> X-Original-From: "Alexandr Isayev" Date: Thu, 21 Feb 2008 20:19:16 -0500 Sent to CCL by: "Alexandr Isayev" [alex++ccmsi.us] Dear Colleague: We invite you to participate in the 8th Southern School on Computational Chemistry and Materials Science organized together by the members of the NSF-EPSCOR Computational Chemistry Cluster, NSF-CREST Computational Center for Molecular Structure and Interactions, the NSF-Partnership for Research and Education for Materials (NSF-PREM) and Jackson State University. The meeting will be held at the Hilton Hotel in Jackson, MS on April 26-27 (Friday and Saturday), 2008. We are planning a small number of 40 minute lectures of invited speakers, 20 minute oral presentations and posters. These presentations will cover all areas of computational chemistry and materials science. Please email your abstracts by March 20, 2008 to sscc08.abstract[-]ccmsi.us (up to four pages in Microsoft Word format). Confirmed list of invited speakers include: Mikhail Basilevsky (Karpov Institute of Physical Chemistry, Russia) Jane Frommer (IBM Almaden Research Center) Luc Jaeger (University of California, Santa Barbara) Maija M Kukla (National Science Foundation) Andrzej Sadlej (Nicolaus Copernicus University, Poland) Bobby G. Sumpter (Oak Ridge National Laboratory) Marek W. Urban (University of Southern Mississippi) Richard N. Zare (Stanford University) The participant pictures will be included in the conference materials. Please email your photos to sscc08.photo[-]ccmsi.us The deadline for the participant registration and abstract submission is March 20, 2008. For details on abstract and picture formats, conference program, online registration, and other information go trough our conference web site at http://sscc.ccmsi.us The conference fee is $150 for students and $250 for the rest of participants. It includes conference materials, coffee breaks, banquet ticket and all meals (Friday through Sunday breakfast). Looking forward to see you in Jackson! Sincerely, SSCC Organizing committee From owner-chemistry@ccl.net Thu Feb 21 23:46:00 2008 From: "Isabelle Navizet navizet^^univ-mlv.fr" To: CCL Subject: CCL:G: How to Fix ccordinates in ONIOM calculations in cartesian coordinates Message-Id: <-36347-080221234446-31945-Gf932Oxxv/lQaTgr9uK80A|,|server.ccl.net> X-Original-From: Isabelle Navizet Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Fri, 22 Feb 2008 12:45:42 +0800 Mime-Version: 1.0 Sent to CCL by: Isabelle Navizet [navizet-$-univ-mlv.fr] OHello Ridha, I think it is not an ONIOM problem but a Gaussian input problem. Gaussian does not recognize x1 y1...z19 as real numbers but as strings. You should define them : x1 = 1.0 y1 = 0.2 ... then it should be fine. Isabelle n Thu, 2008-02-21 at 08:41 -0500, Ridha Khalfa khalfaridha!^!hotmail.com wrote: > Sent to CCL by: "Ridha Khalfa" [khalfaridha _ hotmail.com] > Dear All, > I am trying to run an ONIOM calculation using Cartesian coordinates where the MM section is fixed. I looked in the G03 manual where it says to use -1 instead of 0 in the second field. However that did not work. not sure why? > part of my input file is: > > #N ONIOM(MPW1PW91/6-31g(d,p):UFF=qeq)=EmbedCharge opt=Loose Int(grid=SG1) > > energy minimisation in AKR1C1 ONIOM with aa's to reactants using DFT > > 4 1 0 1 0 1 > N -1 x1 y1 z1 M > C -1 x2 y2 z2 M > C -1 x3 y3 z3 M > O -1 x4 y4 z4 M > C -1 x5 y5 z5 M > C -1 x6 y6 z6 M > O -1 x7 y7 z7 M > O -1 x8 y8 z8 M > H -1 x9 y9 z9 M > H -1 x10 y10 z10 M > H -1 x11 y11 z11 M > H -1 x12 y12 z12 M > H -1 x13 y13 z13 M > H -1 x14 y14 z14 M > H -1 x15 y15 z15 M > N -1 x16 y16 z16 M > C -1 x17 y17 z17 M > C -1 x18 y18 z18 M > O -1 x19 y19 z19 M > > The error message i got: > > Symbolic Z-matrix: > Charge = 4 Multiplicity = 1 for low level calculation on real system. > Charge = 0 Multiplicity = 1 for high level calculation on model system. > Charge = 0 Multiplicity = 1 for low level calculation on model system. > WANTED A FLOATING POINT NUMBER AS INPUT. > FOUND A STRING AS INPUT. > N -1 x1 y1 z1 M > > > > ? > Error termination via Lnk1e in /bb/che/wilkiej/g03/l101.exe at Thu Feb 21 13:40:02 2008. > Job cpu time: 0 days 0 hours 0 minutes 0.4 seconds. > File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= > > Can someone tell me what i m doing wrong?> > -- ------------------------------------------------------------------------ Isabelle Navizet (Soury-Lavergne) add 1: Beijing Normal University, Department of Chemistry tel : 135 2145 4691 add 2: Laboratoire de Chimie Theorique Universite de Marne la Vallee tel : (+33) 01 60 95 73 01 fax : (+33) 01 60 95 73 20 email : navizet(~)univ-mlv.fr site : http://alpha.univ-mlv.fr/ISABELLE/