From owner-chemistry@ccl.net Tue Sep 19 01:26:00 2006 From: "Bingbing Suo bingsuo.ccl a gmail.com" To: CCL Subject: CCL: gamess Message-Id: <-32566-060918212428-26707-+OoiMN6fSgbzGqkl1RuueA/a\server.ccl.net> X-Original-From: "Bingbing Suo" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="gb2312" Date: Mon, 18 Sep 2006 17:39:38 -0800 Mime-Version: 1.0 Sent to CCL by: "Bingbing Suo" [bingsuo.ccl~~gmail.com] In the program there are some variables which are used but not be initialed. Does you Fortran compiler has some opitions to initial all the variable to zero? Mabey you can try this. Program always has bugs. Bing Suo >Sent to CCL by: "Pablo A. Denis" [pablod^fq.edu.uy] >Hi CCLers, > I am having some problems to install gamess under AIX 5.3 power5 proc, employing the following software: ESSL4.0, XLF10.1 and XLC8.0. > >1- The compilation goes without any error messages in compall.log, lked.log compddi.log (the blaswrap is used), however six examples crashed, 5, 14, 19 (GUGA=CITYP) and 23, 25 and 27 (semiempirical pm3 and am1). The error message is the same: > >DDI process 0: trapped a segmetnation fault (SIGSEGV) > >Any hint to figure out where is the mistake? > >2- I have compiling gamess with level -O3, higher optimization -O4 and -O5 failed. I had problems in the compilation of three fiels, int2d int2f, grd2b. any suggestions? > >Many thanks in advance. > >Regards, > > Pablo > pablod+/-fq.edu.uy > University of Uruguay> > > From owner-chemistry@ccl.net Tue Sep 19 04:52:00 2006 From: "John Hearns john.hearns!=!streamline-computing.com" To: CCL Subject: CCL: Coarse Grained Computing Message-Id: <-32567-060919041510-15053-7wWqb9xkktPyXWqf4AqiQw||server.ccl.net> X-Original-From: John Hearns Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 19 Sep 2006 08:14:39 +0100 MIME-Version: 1.0 Sent to CCL by: John Hearns [john.hearns+*+streamline-computing.com] John McKelvey jmmckel*_*attglobal.net wrote: > Sent to CCL by: John McKelvey [jmmckel(0)attglobal.net] > Greetings!! > > I am parameterizing a semiempirical method, and the process is > "embarassingly parallel." I once did it in fortran on an SGI box which > supports both fork and wait; but, alas, most linux F77 ligraries do not, > and I am not a C programmer... So, for an SMP system such as a > dual-dual AMD box, what would be the best, and frankly, easiest way to > do this? How about using OpenMP?? http://www.llnl.gov/computing/tutorials/openMP/ You can get demo licenses for Pathscale/Portland/Intel compilers to find the one which suits you best. Sorry of this exposes my ignorance of what you want to achieve. -- John Hearns Senior HPC Engineer Streamline Computing, The Innovation Centre, Warwick Technology Park, Gallows Hill, Warwick CV34 6UW Office: 01926 623130 Mobile: 07841 231235 From owner-chemistry@ccl.net Tue Sep 19 11:15:01 2006 From: "k.radacki k.radacki=-=mail.uni-wuerzburg.de" To: CCL Subject: CCL:G: chkmove (g03) segmentation fault Message-Id: <-32568-060919085131-27303-/Qz+Uktv3h07QkbiwYlZ3g^_^server.ccl.net> X-Original-From: "k.radacki" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 19 Sep 2006 14:54:39 +0200 MIME-Version: 1.0 Sent to CCL by: "k.radacki" [k.radacki- -mail.uni-wuerzburg.de] Dear CCL'ers, I've sent this mail 5 days ago to Gaussian-Help but until now I've got no answer. Maybe somebody on this list can help me. Dear Support :-) I've just compiled g03.d01 with PGI 6.1 on dual opteron system (SUSE 10). The whole compilation went smoothly (thanks). And in between I'm on test 445 and till now all of them gave nearly the same SCF energies as in provided ia64 directory. I wanted also test if I can move my computations to older computers in our cluster (mostly dual xeons). I wanted to put chmove as first and last step of every queue input (for runs that use gues=read). As test I took water :-) input: %MEM=1200MB %NPROC=2 %CHK=H2O %SAVE #P OPT=(Z-Mat,Tight) SCF=(MAXCYCLE=150) # B3LYP/GEN INT=(GRID=99590) # out=wfn GFOldPrint [=> H20 0 1 O H 1 r1 H 1 r1 2 a1 r1=.965 a1=103.96 O 0 0 6-31G(d,p) **** H 0 0 6-31G(d,p) **** H2O.wfn Unfortunately I can't convert 64bit-chk-file to formated version. ~/g03.d1/g03/chkmove f H2O.chk H2O.xfr IFile= 997 LenFil= 380012 LenFix= 240008. Error termination in NtrErr: NtrErr called from Fatal. Segmentation fault The new H2O.xfr file is generated and some last lines looks like 993 200 200 0 993 1 9 2 28 26 0 0 0 110 2 18 -501 993 2 191 4 B3LYP\Gen\ New file is shorter than original chk (H2O.chk 9469952; H2O.xfr 8302592) -- I would expect ASCI much longer then binary one. As I thought that the reason is GEN I did the same computation with B3LYP/631G(D,P) in #-line. No difference. xfr-file is broken in the same place: 993 200 200 0 993 1 9 2 21 19 0 0 0 110 2 18 -501 993 2 191 4 B3LYP\6-31G(d,p)\ Any help would be most welcomed. with kind regards Kris -- Dr. K. Radacki Institute of Inorganic Chemistry University of Wuerzburg D-97074 Germany From owner-chemistry@ccl.net Tue Sep 19 11:50:00 2006 From: "Marcel Swart marcel.swart##icrea.es" To: CCL Subject: CCL: Force field parameters for heme iron Message-Id: <-32569-060919102301-6491-EYqXH5q29MT+r7VVkf+EGQ]_[server.ccl.net> X-Original-From: Marcel Swart Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Date: Tue, 19 Sep 2006 09:33:42 +0200 Mime-Version: 1.0 (Apple Message framework v752.2) Sent to CCL by: Marcel Swart [marcel.swart:+:icrea.es] At the contributed parameters from the AMBER website, you can find a force field for HEME. See for AMBER: http://amber.scripps.edu and the contributed parameters site: http://pharmacy.man.ac.uk/amber/ On Sep 18, 2006, at 9:57 PM, Mary Veronica O Connor moconnor.(-).westliberty.edu wrote: > Sent to CCL by: "Mary Veronica O Connor" [moconnor|,|westliberty.edu] > I am looking for citations of the latest (or best) papers that give > detailed instructions on how to construct force field parameters. > Also, can anyone suggest an appropriate training set of molecules > to get force field parameters for heme iron? > Thanks, > Mary > From owner-chemistry@ccl.net Tue Sep 19 12:57:00 2006 From: "David Turner d.turner!=!simcyp.com" To: CCL Subject: CCL: LFERs and Partitioning Message-Id: <-32570-060919111246-10284-XfaojYv1GS1uykLLfKXHLg ~ server.ccl.net> X-Original-From: "David Turner" Date: Tue, 19 Sep 2006 11:12:45 -0400 Sent to CCL by: "David Turner" [d.turner : simcyp.com] I would appreciate some advice on the topic of correlations between octanol-aqueous buffer (o:w) partitioning and phospholipid-aqueous buffer (pl:o) partitioning. In the context of LFERs a correlation might be expressed as: logKpl:o = a*logPow + b. Partitioning for a single neutral species has a free energy of transfer (delta mu0) given by: delta mu0 = -RT lnK = -2.3RT lnK, where K is the partition coefficient. Of course the overall K may be the sum of multiple micro partition coefficients whereby the overall free energy of transfer is the sum of transfer free energies for each micro partition. Within this framework then the coefficient (a) and offset (b) represent a scaling between the free energies of transfer for the two systems. Question 1: Is the above treatment the correct way to view the system? Question 2: Can it ever make sense then to add a quadratic term into the relationship eg logKpl:o = a*(logPow)^2 + b*logPow + c? Thanks in advance for any comment Dave Turner From owner-chemistry@ccl.net Tue Sep 19 13:32:00 2006 From: "Andrew Colasanti acolasanti|*|gmail.com" To: CCL Subject: CCL: DNA structure Message-Id: <-32571-060918180443-11184-lph1d/9M5cpjiJA+e9QFsw~!~server.ccl.net> X-Original-From: "Andrew Colasanti" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 18 Sep 2006 17:22:25 -0400 MIME-Version: 1.0 Sent to CCL by: "Andrew Colasanti" [acolasanti ~ gmail.com] Try 3DNA from Lu and Olson, http://rutchem.rutgers.edu/~xiangjun/3DNA/ Xiang-Jun Lu & Wilma K. Olson (2003). "3DNA: a software package for the analysis, rebuilding and visualization of three-dimensional nucleic acid structures", Nucleic Acids. Res., 31(17), 5108-5121 Andrew On 9/15/06, Niharendu Choudhury nihcho * magnum.barc.gov.in wrote: > Sent to CCL by: Niharendu Choudhury [nihcho]_[magnum.barc.gov.in] > Is there any freeware by which one can generate PDB (coordinate) file of a > DNA or modified DNA of one's choice of base pairs? > > I'll appreciate it very much if I get any information about it. > Thanks > > Nihar > > > ************************************************************************* > * * > * Dr. Niharendu Choudhury Tel: 91-22-2559 2675 * > * Theoretical Chemistry Section, Fax: 91-22-2550 5151 * > * RC & CD Division, Chemistry Group, 91-22-2551-9613 * > * Mod. Lab, Email: nihcho/./magnum.barc.ernet.in * > * Trombay, Mumbai-400 085 * > * INDIA * > * * > * Residence Tel. No. 91-22-2550 6261 * > *************************************************************************> > > > From owner-chemistry@ccl.net Tue Sep 19 14:07:00 2006 From: "Albert Poater albertpo[-]stark.udg.es" To: CCL Subject: CCL:G: single poitnt calculation with PCM including temperature Message-Id: <-32572-060919055718-6963-VhHFY1DZjbVXN/y0zzwM2A(-)server.ccl.net> X-Original-From: "Albert Poater" Date: Tue, 19 Sep 2006 05:57:17 -0400 Sent to CCL by: "Albert Poater" [albertpo%stark.udg.es] Dear users, Doing single point calculations with the following imput, with 46 atoms, solvent effect, including temperature different from 0, I obtain an error message some times. I want to have the DG values. Does anyone know what happens or any solution? p freq b3pw91/GEN gfinput pseudo=read optcyc=100 iop(6/7=3) scfcyc=800 SCRF=(pcm,read,solvent=ethanol) guess=read C 2.133338 -0.257107 -2.899695 Cl -2.230953 -1.493906 -1.017888 H -1.174558 -1.207665 5.393156 S 0.394094 0.081120 -2.530607 C 2.655743 -0.052548 0.748156 Ru -0.134064 -0.467885 -0.396395 C 3.622664 0.630193 1.474080 N 1.480885 0.513001 0.403913 ... TABS=353.0 Error message: F1PCM: will handle 18 centers at a time, making 3 passes. AlVUxV allocation failure: iend,mxcore= 26319975 7782992 Error termination via Lnk1e in /usr/soft/g03/l1110.exe at Sat Sep 16 03:00:36 2006. Job cpu time: 0 days 8 hours 41 minutes 29.0 seconds. File lengths (MBytes): RWF= 552 Int= 0 D2E= 0 Chk= 21 Scr= 1 From owner-chemistry@ccl.net Tue Sep 19 14:41:00 2006 From: "Rick Venable rvenable|*|pollux.cber.nih.gov" To: CCL Subject: CCL: Coarse Grained Computing Message-Id: <-32573-060919131343-10458-0mjyulirf3Zh8W4yEwMbzA],[server.ccl.net> X-Original-From: Rick Venable Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Tue, 19 Sep 2006 13:08:04 -0400 MIME-Version: 1.0 Sent to CCL by: Rick Venable [rvenable[*]pollux.cber.nih.gov] On Mon, 18 Sep 2006, John McKelvey jmmckel*_*attglobal.net wrote: > I am parameterizing a semiempirical method, and the process is > "embarassingly parallel." I once did it in fortran on an SGI box > which supports both fork and wait; but, alas, most linux F77 ligraries > do not, and I am not a C programmer... So, for an SMP system such as > a dual-dual AMD box, what would be the best, and frankly, easiest way > to do this? I can either pass only a molecule file name and let the > semiempirical code open the file, or I can pass the input file itself. > I only want back one floating point number for each file. It is relatively straightforward to use MPICH for this sort of thing (start a new process, wait until it finishes), with the added benefit that the result can be used in any multiprocessor environment (not just SMP). ------------------------------------- Rick Venable 29/500 Membrane Biophysics Section NIH/NHLBI Lab. of Comp. Biology Bethesda, MD 20892-8014 U.S.A. (301) 496-1905 Rick_Venable AT nih*gov ALT email: rvenable AT speakeasy*org ------------------------------------- From owner-chemistry@ccl.net Tue Sep 19 15:16:01 2006 From: "Giulio Vistoli giulio.vistoli/./unimi.it" To: CCL Subject: CCL: VEGA ZZ 2.0.7 Message-Id: <-32574-060919083020-25406-1ReyKP1JgkHXeavq04YZ0w-,-server.ccl.net> X-Original-From: Giulio Vistoli Content-type: multipart/alternative; boundary="Boundary_(ID_ydyf5/iphIdqjfzqzoeCsA)" Date: Tue, 19 Sep 2006 13:27:29 +0200 MIME-version: 1.0 Sent to CCL by: Giulio Vistoli [giulio.vistoli]^[unimi.it] This is a multi-part message in MIME format. --Boundary_(ID_ydyf5/iphIdqjfzqzoeCsA) Content-type: text/plain; charset=iso-8859-1 Content-transfer-encoding: 7BIT Dear CCLers, VEGA ZZ 2.0.7 is now available for download at: http://www.ddl.unimi.it/vega/packages/Vega_ZZ_2.0.7_Win32.exe **** New features **** - Molecular mechanics provided by AMMP (Another Molecular Mechanics Program). - Host control system for remote jobs. - AMMP loader and saver. - CPMD XYZ loader and saver. - Mol2 and MDL Mol multi-model trajectory loader. - AMMP - MoM atomic charge calculation. - SVG image output. - Fix: Gl2vrml library memory leak. - Fix: PROPKA bug when the path of temporary directory contains dots. - Fix: RIFF/IFF charge and potential chunk bug. - Fix: client area reduction of resizable windows when the window title bar height is greater than 14 pixels. - Fix: Connectivity merge. - Fix: Excel driver. - Fix: SDF database engine. - Fix: Lock of the HyperDrive parallel threads after preferences change. - New extended commands: AmmpSend, AmmpSendMol, AmmpStartCalc, SoundEffects. - New system variable: SoundEffects. - New scripts: 2D to 3D.c (convert a structure from 2D to 3D), Aromaticity fix.c (Fix the bond order in aromatic rings), CSSR SOMFA export.c (export the molecule in SOMFA readable format), Database 2D to 3D (convert a database from 2D to 3D), Database to 0D.c (convert a database from nD to 0D), Dipole.c (compute the dipole momentum with AMMP), GraphApp demo.c (Demo of the GraphApp GUI library), InChI convert.c (IUPAC InChI converter), Interaction analysis.c (evaluate the interaction energy between two molecules), Neural network.c (use the AMMP's neural network to reconstruct the 3D geometry), Rigid docking.c (genetic algorithm rigid docking), Zero coord.c (Place the atoms at the specified coordinates). - WarpBench parallel linpack benchmark. - WarpGate encrypted tunnelling service for Linux and Windows. - WarpKeyGen encryption key generator. - WarpTel encrypted telnet server for Windows. - Updated the Gl2ps library to 1.3.1. - Updated REBOL/View to 1.3.2. **** Update procedure **** - Uninstall REBOL (Control panel -> Add/remove programs). - Uninstall the old VEGA ZZ release. - Install VEGA ZZ 2.0.7 in the directory where the previous release was installed. In this way, the old vegazz.lic file is used and no activation is required. **** Other updated VEGA packages **** VEGA 1.5.7 for Linux x86 VEGA 1.5.7 for AmigaOS VEGA 1.5.7 Localization Pack Download them at: http://www.ddl.unimi.it/vega/download.htm Best regards VEGA Developer Team --Boundary_(ID_ydyf5/iphIdqjfzqzoeCsA) Content-type: text/html; charset=iso-8859-1 Content-transfer-encoding: 7BIT
Dear CCLers,
 
VEGA ZZ 2.0.7 is now available for download at:
http://www.ddl.unimi.it/vega/packages/Vega_ZZ_2.0.7_Win32.exe
 

**** New features ****
 
- Molecular mechanics provided by AMMP (Another Molecular Mechanics Program).
- Host control system for remote jobs.
- AMMP loader and saver.
- CPMD XYZ loader and saver.
- Mol2 and MDL Mol multi-model trajectory loader.
- AMMP - MoM atomic charge calculation.
- SVG image output.
- Fix: Gl2vrml library memory leak.
- Fix: PROPKA bug when the path of temporary directory contains dots.
- Fix: RIFF/IFF charge and potential chunk bug.
- Fix: client area reduction of resizable windows when the window title bar
  height is greater than 14 pixels.
- Fix: Connectivity merge.
- Fix: Excel driver.
- Fix: SDF database engine.
- Fix: Lock of the HyperDrive parallel threads after preferences change.
- New extended commands: AmmpSend, AmmpSendMol, AmmpStartCalc, SoundEffects.
- New system variable: SoundEffects.
- New scripts: 2D to 3D.c (convert a structure > from 2D to 3D), Aromaticity
  fix.c (Fix the bond order in aromatic rings), CSSR SOMFA export.c (export
  the molecule in SOMFA readable format), Database 2D to 3D (convert a
  database from 2D to 3D), Database to 0D.c (convert a database from nD
  to 0D), Dipole.c (compute the dipole momentum with AMMP), GraphApp
  demo.c (Demo of the GraphApp GUI library), InChI convert.c (IUPAC InChI
  converter), Interaction analysis.c (evaluate the interaction energy
  between two molecules), Neural network.c (use the AMMP's neural network
  to reconstruct the 3D geometry), Rigid docking.c (genetic algorithm rigid
  docking), Zero coord.c (Place the atoms at the specified coordinates).
- WarpBench parallel linpack benchmark.
- WarpGate encrypted tunnelling service for Linux and Windows.
- WarpKeyGen encryption key generator.
- WarpTel encrypted telnet server for Windows.
- Updated the Gl2ps library to 1.3.1.
- Updated REBOL/View to 1.3.2.
 

**** Update procedure ****
 
- Uninstall REBOL (Control panel -> Add/remove programs).
- Uninstall the old VEGA ZZ release.
- Install VEGA ZZ 2.0.7 in the directory where the previous release was
  installed. In this way, the old vegazz.lic file is used and no activation is
  required.
 

**** Other updated VEGA packages ****
 
VEGA 1.5.7 for Linux x86
VEGA 1.5.7 for AmigaOS
VEGA 1.5.7 Localization Pack
 
 

Best regards
 
VEGA Developer Team
--Boundary_(ID_ydyf5/iphIdqjfzqzoeCsA)-- From owner-chemistry@ccl.net Tue Sep 19 18:48:01 2006 From: "Barry Hardy barry.hardy^^^tiscalinet.ch" To: CCL Subject: CCL: Agenda, Abstracts & Links for eCheminfo Community of Practice meeting on Drug Discovery & Development Message-Id: <-32575-060919164235-19939-7ybO2v8PY+5DtRaY50pQDQ[#]server.ccl.net> X-Original-From: Barry Hardy Content-Type: multipart/alternative; boundary="=====================_38993957==_.ALT" Date: Tue, 19 Sep 2006 21:42:33 +0200 Mime-Version: 1.0 Sent to CCL by: Barry Hardy [barry.hardy() tiscalinet.ch] --=====================_38993957==_.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed The program and agenda including linked abstracts for the joint eCheminfo and InnovationWell Community of Practice meeting (Bryn Mawr College, Philadelphia, 16-19 October 2006) is available at the links provided below. A poster presentation is available to all meeting attendees and we will include all approved abstracts received by 30 September on the formal program. Please simply send your abstract of ca. 300 words to me. best regards Barry Hardy Community of Practice Manager Douglas Connect, Switzerland +41 61 851 0170 Program (as pdfs): Latest Advances in Drug Discovery & Development Bryn Mawr College, Philadelphia, PA (16-19 October 2006) http://barryhardy.blogs.com/cheminfostream/files/eChemProgramBrynMawr06-web1a4.PDF AND Innovation in Life Science & Healthcare Research & Product Development Bryn Mawr College, Philadelphia, PA (16-19 October 2006) http://barryhardy.blogs.com/theferryman/files/innwprogrambrynmawr06final_web2.pdf The detailed agenda for the meeting with linked abstracts are provided at the following links: http://www.innovationwell.net/COMTY_conferenceprogram/ and http://www.echeminfo.com/COMTY_conferenceprogram/ Updates are provided at the following Blog links: Cheminfostream Blog: http://barryhardy.blogs.com/cheminfostream/ Ferryman Blog http://barryhardy.blogs.com/theferryman/ --=====================_38993957==_.ALT Content-Type: text/html; charset="us-ascii" The program and agenda including linked abstracts for the joint eCheminfo and InnovationWell Community of Practice meeting (Bryn Mawr College, Philadelphia, 16-19 October 2006) is available at the links provided below. 

A poster presentation is available to all meeting attendees and we will include all approved abstracts received by 30 September on the formal program. Please simply send your abstract of ca. 300 words to me.

best regards
Barry Hardy
Community of Practice Manager
Douglas Connect, Switzerland
+41 61 851 0170

Program (as pdfs):
Latest Advances in Drug Discovery & Development
Bryn Mawr College, Philadelphia, PA (16-19 October 2006)
http://barryhardy.blogs.com/cheminfostream/files/eChemProgramBrynMawr06-web1a4.PDF
AND
Innovation in Life Science & Healthcare Research & Product Development
Bryn Mawr College, Philadelphia, PA (16-19 October 2006)
http://barryhardy.blogs.com/theferryman/files/innwprogrambrynmawr06final_web2.pdf

The detailed agenda for the meeting with linked abstracts are provided at the following links:
http://www.innovationwell.net/COMTY_conferenceprogram/
and
http://www.echeminfo.com/COMTY_conferenceprogram/

Updates are provided at the following Blog links:
Cheminfostream Blog:
http://barryhardy.blogs.com/cheminfostream/
Ferryman Blog
http://barryhardy.blogs.com/theferryman/




--=====================_38993957==_.ALT-- From owner-chemistry@ccl.net Tue Sep 19 19:23:01 2006 From: "Yafei Dai ydai^-^gmu.edu" To: CCL Subject: CCL: question for nwchem Message-Id: <-32576-060919153330-4602-vL31YAvN8dGXH07XH4ohFg^^^server.ccl.net> X-Original-From: Yafei Dai Content-language: zh-CN Content-type: multipart/mixed; boundary="Boundary_(ID_dqv6nxPUrLwqNFZs+/4qcg)" Date: Tue, 19 Sep 2006 14:33:02 -0400 MIME-version: 1.0 Sent to CCL by: Yafei Dai [ydai[]gmu.edu] This is a multi-part message in MIME format. --Boundary_(ID_dqv6nxPUrLwqNFZs+/4qcg) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT Content-disposition: inline Did someone try the band structure calculation in NWChem? I suppose the output file will give the different K points and the corresponding energy, but I cannot find it. Can someone help me ? Thanks --Boundary_(ID_dqv6nxPUrLwqNFZs+/4qcg) Content-type: text/x-vcard; name=ydai.vcf; charset=us-ascii Content-transfer-encoding: 7BIT Content-disposition: attachment; filename=ydai.vcf Content-description: Card for Yafei Dai begin:vcard n:Dai;Yafei fn:Yafei Dai adr:;;;fairfax;va;;u.s.a version:2.1 email;internet:ydai : gmu.edu end:vcard --Boundary_(ID_dqv6nxPUrLwqNFZs+/4qcg)-- From owner-chemistry@ccl.net Tue Sep 19 22:19:00 2006 From: "Mitchell Miller mitchell.miller{=}symyx.com" To: CCL Subject: CCL: Call for Papers: Symposium on Electronic Laboratory Notebooks Message-Id: <-32577-060919195149-23673-zfNTtAEO17OvM2R9+0CQqA^-^server.ccl.net> X-Original-From: "Mitchell Miller" Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C6DC3F.D92247AD" Date: Tue, 19 Sep 2006 16:03:41 -0700 MIME-Version: 1.0 Sent to CCL by: "Mitchell Miller" [mitchell.miller*o*symyx.com] This is a multi-part message in MIME format. ------_=_NextPart_001_01C6DC3F.D92247AD Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Call for Papers: Symposium on Electronic Laboratory Notebooks Please consider giving a presentation at a symposium entitled 'ELNs and Analytical Data: Friends or Foes?' at the 233rd National Meeting of American Chemical Society, in Chicago, March 25-29, 2007. This topic is designed to allow presenters to discuss their work using electronic laboratory notebooks in a broader context of information access and data collection. Some ideas: * Innovative ELN applications in use within your organization * How you've arranged access to external data with your ELN * Strategies for using ELNs in laboratories * Transferring data from ELNs to a corporate repository * Integrating ELNs with data sources no one else has thought of Note: talks designed as demonstrations of commercial products are excluded. You can submit your abstract using OASYS: http://oasys.acs.org/ Deadline for submissions: November 17th, 2006. Please contact me with any questions or concerns. Regards, Mitch Mitchell Miller Program Manager 801-569-1390 office 408-228-0805 fax mitchell.miller=symyx.com Symyx Technologies, Inc. www.symyx.com =3D=3D=3D=3D=3D=3D=3D Notice: This e-mail message, together with any attachments, contains information of Symyx Technologies, Inc. or any of its affiliates or subsidiaries that may be confidential, proprietary, copyrighted, privileged and/or protected work product, and is meant solely for the intended recipient. If you are not the intended recipient, and have received this message in error, please contact the sender immediately, permanently delete the original and any copies of this email and any attachments thereto. ------_=_NextPart_001_01C6DC3F.D92247AD Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Call for Papers: Symposium on Electronic Laboratory= Notebooks

Call for Papers: Symposium on Electronic= Laboratory Notebooks

Please consider giving a presentation at= a symposium entitled ‘ELNs and Analytical Data: Friends or= Foes?’ at the 233rd National Meeting of American Chemical Society,= in Chicago, March 25-29, 2007.

This topic is designed to allow= presenters to discuss their work using electronic laboratory notebooks in= a broader context of information access and data collection.

Some ideas:

    • Innovative ELN applications in use= within your organization
    • How you’ve arranged access to= external data with your ELN
    • Strategies for using ELNs in= laboratories
    • Transferring data from ELNs to a= corporate repository
    • Integrating ELNs with data sources= no one else has thought of

Note: talks designed as demonstrations of= commercial products are excluded.

You can submit your abstract using OASYS:= http://oasys.acs.org/  Deadline for submissions:= November 17th, 2006.

Please contact me with any questions or= concerns.

Regards,

Mitch

Mitchell Miller
Program Manager
801-569-1390 office
408-228-0805 fax
mitchell.miller=symyx.com

Symyx Technologies, Inc.

www.symyx.com

=3D=3D=3D=3D=3D=3D= =3D
Notice: This e-mail message, together with any attachments, contains
information of Symyx Technologies, Inc. or any of its affiliates or
subsidiaries that may be confidential, proprietary, copyrighted,
privileged and/or protected work product, and is meant solely for
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