Dear Customers, Users, and Programmers,

=
I=92m happy to announce that the twelfth annual = CUP meeting will be held Monday March 7th to Wednesday the 9th in Santa Fe,= New Mexico. As with last year, the conference will be held at the wo= nderful Eldorado Hotel (http://ww= w.eldoradohotel.com). We have an exciting schedule (listed below= ) which includes sessions on theoretic= al and experimental methods, prediction beyond discovery, shape and electro= statics, myths in modeling and the future of computing. In addition, Monday= night we will have our now traditional poster session. We are also plannin= g a pre-meeting session on toolkit programming for Sunday afternoon (March = 6th) and a training program on Thursday and Friday (March 10-11). The confe= rence, as always, does not have a registration fee, but we do ask you to re= gister at: http= ://www.eyesopen.com/cup12-registration. I do hope that you can join us = for what promises to be one of the best CUP meetings yet. There are only one or two speak= ing slots still available, so if you are interested in speaking at one of t= he industry's most animated meetings, please provide a title and abstract w= hen you register. Poster submissions can also be made at the same time. Add= itional details about the meeting can be found at: http://www.eyesopen.com/events/cup12.

Best regards and wishes for the holiday season.

An= thony Nicholls, PhD.
CEO, OpenEye Scientific Software, Inc.

Se= ssions

Su= nday Afternoon:

"Toolkit Session"

Monday Mornin= g:
"Experimental data that theorists could and should use"=

Stephen Martin, U. Texas at Austin, "Correlating Structure and= Energetics in Protein-Ligand Interactions: Paradigms and Paradoxes"Mike Doyle, Bristol Myers Squibb, "Calorimetric Measurement Ligand-B= inding Thermodynamics and Coupled Protonation Reactions."
Lyle Isaa= cs, U. Maryland, =93Cucurbit[n]uril Molecular Containers=94
Nick Levinso= n, Stanford, "Mapping binding site electrostatics in protein kinases u= sing vibrational Stark effect spectroscopy"
Marilyn Gunner, City Co= llege, New York. "Tribulations of an experimentalist who tries to mode= l her own data"

Monday Afternoon:
"Theorists who= calculates things experimentalists might want to measure"
<= /font>

Jens Erik Nielsen, U. Dublin, Irelan= d, "Developing theoretical models for protein electrostatics consisten= t with multiple types of experimental data".
OpenEye, "Fast Ev= aluations of Molecular Entropy"
Kennie Merz, Quantum Theory Project= , U. Florida., "A little Experimental Information Goes a Long Way to M= aking Things Right"
Mike Gilson, UCSD, "Computational modeling= of host-guest and protein-ligand binding"
Vijay Pande, Stanford, = =93If we can put a man on the moon, why can't we put metal in a microwave? = Some thoughts on the fundamental limitations of predicting experiments.=94<= br>
Monday Evening: Poster Session

Tuesday Morning:
= "Predictive methods beyond discovery" - Derek Debe, guest org= anizer.

Steve Muchmore, = Abbott Labs, <= span style=3D"font-size: 11pt; "> "Amorphous Blobs of= Hope and Other Flights of Fancy"
Matthew Sega= ll, Optibrium, "Guiding the design of high quality compounds in drug d= iscovery"
Brian Goldman, Vertex Pharmaceuticals, TBA
Derek Debe,= Abbott Labs, "ALOHA: A generalized probability fusion approach to sco= ring multi-parameter drug-likeness during the lead optimization stage of dr= ug discovery"

Tuesday Afternoon:
"Myths of Model= ling"

Helen Be= rmann, Rutgers U., RCSB, "Effective uses of the Protein Data Bank: the= do's and the don'ts"
Chris Williams, Chemical Computing Group, &qu= ot;Recent Experiences with Chaos in Docking"
Stephen Johnson, Brist= ol Meyers Squibb, "The myths of prospective QSAR"
Ajay J= ain, UCSF, "Two BIG Myths!"

Levinthal Lecture:
J= ulian Baggini, Author & Philosopher, "Mapping the moral minefield&= quot;

Wednesday Morning:
"Shape and Electrostatics&qu= ot;

Tony Slater, pKaData = Ltd. "Shaping the electrostatics with some experimental pKa data."= ;
Ben Ellingson, OpenEye, =93Comparison of pattern-based and algorithm-b= ased approaches to tautomer informatics=94
OpenEye, "Discrete Water= Modeling with SZMAP"

Scott Brown, Abbott Labs, "A = Probabilistic Framework for Structure- and Ligand-Based Virtual Screening&q= uot;

Wednesday Afternoon:
"Future Co= mputing"

Alan= Aspuru-Guzik, Harvard, "Quantum computation for quantum chemistry, dy= namics and lattice model folding"
Brian Cole, OpenEye, "ROCkin= g the GPU"
Pat Walters, Vertex, =93How GPU-Based Cheminformatics Sa= ved My Sanity"
Frank Brown, CSO, Accelrys, =93Different decad= e, same story=94

Wednesday Evening: Conference dinner<= /font>

Thursday through Fri= day:

Training Program - "Creating Applications with Pyth= on =96 OEChem"

--_000_C935280FAC38jcorkeryeyesopencom_-- From owner-chemistry@ccl.net Mon Dec 20 17:26:01 2010 From: "Alex Allardyce aa ~ chemaxon.com" To: CCL Subject: CCL: How to identify duplicates for the same molecule that correspond to different tautomers or protonation states? Message-Id: <-43425-101217115151-10451-sfdnNtxHobyD4rTIjrVxvw . server.ccl.net> X-Original-From: Alex Allardyce Content-Type: multipart/alternative; boundary="------------070008080204020001030202" Date: Fri, 17 Dec 2010 17:51:39 +0100 MIME-Version: 1.0 Sent to CCL by: Alex Allardyce [aa() chemaxon.com] This is a multi-part message in MIME format. --------------070008080204020001030202 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Hi Gerard, Depends how you want to do this. If from toolkit then JChem Base/Cartridge would be useful because Standardizer will let you canonicalize the structure (and the database content) before duplicate filtering is applied, which is supported. Considering the diverse quality of structure files I would also suggest Structure Checker (just launched) as a way to automatically identify and fix problem structures and structure files you recieve. If you want to use a GUI the Instant JChem application is good here since you can be connecting to a remote db or also working on a local db table, Standardizer is integrated as are other registration functions, tho Structure Checker is not in there yet. Structure Checker is now in JChem for Excel (as is Standardizer) but not sure about duplicate checking - certainly it would be useful for preparation before merging. There is a good presentation at our UGM this year by Ian Berry of Evotec on this topic, it was presented before Structure Checker was available but I understand it is being integrated as we speak: http://www.chemaxon.com/library/user-presentations/the-challenges-of-loading-chemical-supplier-catalogues/ All products are freely available for academic research and teaching and we have some support for delivering content within non commercial websites. Hope this is useful Cheers and BR of the season everyone Alex JChem Base toolkit: http://www.chemaxon.com/products/jchem-base/ Standardizer: http://www.chemaxon.com/products/standardizer/ Structure Checker: http://www.chemaxon.com/products/structurechecker/ Instant JChem: http://www.chemaxon.com/products/instant-jchem/ JChem for Excel: http://www.chemaxon.com/products/jchem-for-excel/ Free Academic Package info and signup: http://www.chemaxon.com/forum/ftopic193.html Free Software page (FreeWeb details): http://www.chemaxon.com/free-software/ On 12/16/2010 4:19 PM, Gerard Pujadas gerard.pujadas:gmail.com wrote: > Dear CCL subscribers, > > I am interested in building a chemical database from different > chemical suppliers databases. One of the things that I would like to > avoid is the repetition of different structures in my database that > correspond to the same molecule (for instance, if in the database of > two different chemical suppliers the structure for the same molecule > is in a different tautomer or protonation state, I would like to > identify that they correspond to the same molecule). Any suggestion > about how to achieve this? > > With many thanks in advances for your help > > Yours sincerely > > Gerard > > > -- > Gerard Pujadas > http://bioquimica.urv.cat/eng/fitxa.jsp?id=22 > Nutrigenomics Research Group > phone +34 977 55 (9565) > Biochemistry and Biotechnology Department > Universitat Rovira i Virgili > Tarragona, Catalonia -- *Alex Allardyce* Marketing Dir. *ChemAxon**Ltd*. Maramaros koz 3/A, Budapest, 1037 Hungary http://www.chemaxon.com Tel: +361 453 0435 Fax: +361 4532659 mailto:aa..chemaxon.com --------------070008080204020001030202 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hi Gerard,

Depends how you want to do this. If from toolkit then JChem Base/Cartridge would be useful because Standardizer will let you canonicalize the structure (and the database content) before duplicate filtering is applied, which is supported. Considering the diverse quality of structure files I would also suggest Structure Checker (just launched) as a way to automatically identify and fix problem structures and structure files you recieve.

If you want to use a GUI the Instant JChem application is good here since you can be connecting to a remote db or also working on a local db table, Standardizer is integrated as are other registration functions, tho Structure Checker is not in there yet. Structure Checker is now in JChem for Excel (as is Standardizer) but not sure about duplicate checking - certainly it would be useful for preparation before merging.

There is a good presentation at our UGM this year by Ian Berry of Evotec on this topic, it was presented before Structure Checker was available but I understand it is being integrated as we speak: http://www.chemaxon.com/library/user-presentations/the-challenges-of-loading-chemical-supplier-catalogues/

All products are freely available for academic research and teaching and we have some support for delivering content within non commercial websites.

Hope this is useful

Cheers and BR of the season everyone
Alex

JChem Base toolkit: http://www.chemaxon.com/products/jchem-base/
Standardizer: http://www.chemaxon.com/products/standardizer/
Structure Checker: http://www.chemaxon.com/products/structurechecker/
Instant JChem: http://www.chemaxon.com/products/instant-jchem/
JChem for Excel: http://www.chemaxon.com/products/jchem-for-excel/
Free Academic Package info and signup: http://www.chemaxon.com/forum/ftopic193.html
Free Software page (FreeWeb details): http://www.chemaxon.com/free-software/

On 12/16/2010 4:19 PM, Gerard Pujadas gerard.pujadas:gmail.com wrote:

Dear CCL subscribers,

I am interested in building a chemical database from different chemical suppliers databases. One of the things that I would like to avoid is the repetition of different structures in my database that correspond to the same molecule (for instance, if in the database of two different chemical suppliers the structure for the same molecule is in a different tautomer or protonation state, I would like to identify that they correspond to the same molecule). Any suggestion about how to achieve this?

With many thanks in advances for your help

Yours sincerely

Gerard

--
Gerard Pujadas
http://bioquimica.urv.cat/eng/fitxa.jsp?id=22
Nutrigenomics Research Group
phone +34 977 55 (9565)
Biochemistry and Biotechnology Department
Universitat Rovira i Virgili
Tarragona, Catalonia

Alex Allardyce

Marketing Dir.
ChemAxon Ltd.
Maramaros koz 3/A, Budapest, 1037 Hungary
http://www.chemaxon.com
Tel: +361 453 0435
Fax: +361 4532659
mailto:aa..chemaxon.com

--------------070008080204020001030202-- From owner-chemistry@ccl.net Mon Dec 20 18:00:00 2010 From: "Jamin Krinsky krinsky.jamin:_:gmail.com" To: CCL Subject: CCL: Bonds dissapearing in optimized structure Message-Id: <-43426-101220173731-11134-1bWQpb8zKvQ2ihZTvsy3JQ]^[server.ccl.net> X-Original-From: Jamin Krinsky Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 20 Dec 2010 14:36:54 -0800 MIME-Version: 1.0 Sent to CCL by: Jamin Krinsky [krinsky.jamin#%#gmail.com] Hi Gabriela, If by disappearing bonds you mean that expected bonds are not drawn in GaussView, don't worry about it. The results from a DFT calculation don't include anything about bond order (this is not a quantum mechanical observable), GaussView just puts bonds where it thinks they should be based on distances and "normal" valencies (this is not exactly true if you have a connectivity section in you input but it still has nothing to do with your actual results). Go on bond distances (or some more in-depth analysis such as NBO or AIMS) to decide whether there is a bonding interaction. If you mean that your ligands flew away (say your Zn is now 4-coordinate, tetrahedral) then there is a problem with your level of theory, possibly caused by errors associated with a gas-phase calculation on a tetraanion. In that case you might try an implicit solvent model or putting in counterions (although the latter could cause optimization convergence issues). Hope this helps. Jamin On Mon, Dec 20, 2010 at 12:26 PM, Gabriela Arias gabriela.arias%a%yorkmail.cuny.edu wrote: > > Sent to CCL by: "Gabriela �Arias" [gabriela.arias _ yorkmail.cuny.edu] > Dear CCL subscribers: > > I am trying to optimize a structure in which Zn is octahedrally coordinated with two citrate molecules. When I optimize this structure the bonding between Zn and the two citrate molecules disappears. I know this complex is possible since I got the structure from the authors of a published crystallography paper. This is my input: > > %chk=octacomplex.chk > %mem=70MW > %nprocshared=2 > # opt rb3lyp/6-311+g(d,p) guess=(local,save) geom=connectivity > > Title Card Required > > -4 1 > C 0.00000000 0.00000000 0.00000000 > O 0.00000000 0.00000000 1.44957233 > H 0.84063190 0.00000000 1.70043798 > C -1.45846423 -0.22289327 -0.45896769 > O -2.29631461 -0.61293155 0.41986215 > O -1.72466070 -0.03349046 -1.65301136 > C 0.88489416 -1.13110147 -0.54914157 > H 0.78695471 -1.14345589 -1.51425010 > H 1.80867833 -0.90423719 -0.35833379 > O -0.35546025 -2.74486386 0.71897856 > C 0.55671496 1.33042743 -0.51066400 > H 1.47945129 1.40232696 -0.21933614 > H 0.56235260 1.30216071 -1.48011487 > C -0.17273032 2.58702456 -0.08041309 > O -1.40015281 2.55436371 0.08757794 > O 0.51874797 3.64592327 0.04721742 > C -2.70592252 -3.08341975 4.08248350 > O -2.70592252 -3.08341975 2.63291117 > H -3.54664302 -3.08346576 2.38205127 > C -1.24759139 -2.86049159 4.54141854 > O -0.40960791 -2.47048821 3.66262135 > O -0.98130632 -3.04984838 5.73545646 > C -3.59086117 -1.95223738 4.63158667 > H -3.49287722 -1.93996386 5.59673360 > H -4.51473395 -2.17914766 4.44078464 > C -3.34303653 -0.55032925 4.12272545 > O -2.35059538 -0.33852100 3.36347229 > O -4.12000079 0.34887973 4.48811035 > C -3.26277058 -4.41381229 4.59311486 > H -4.18537380 -4.48574672 4.30181964 > H -3.26836372 -4.38562647 5.56260412 > C -2.53332530 -5.67040942 4.16286395 > O -1.30581420 -5.63770256 3.99486717 > O -3.22475909 -6.72938904 4.03527183 > Zn -1.35300556 -1.54173288 2.04124462 > C 0.63698091 -2.53305560 -0.04027460 > O 1.42338885 -3.44322386 -0.41004057 > > 1 2 1.0 4 1.0 7 1.0 11 1.0 > 2 3 1.0 35 1.0 > 3 > 4 5 1.0 6 2.0 > 5 35 1.0 > 6 > 7 8 1.0 9 1.0 36 1.0 > 8 > 9 > 10 36 1.0 35 1.0 > 11 12 1.0 13 1.0 14 1.0 > 12 > 13 > 14 15 2.0 16 2.0 > 15 > 16 > 17 18 1.0 20 1.0 23 1.0 29 1.0 > 18 19 1.0 35 1.0 > 19 > 20 21 2.0 22 2.0 > 21 35 1.0 > 22 > 23 24 1.0 25 1.0 26 1.0 > 24 > 25 > 26 27 1.0 28 2.0 > 27 35 1.0 > 28 > 29 30 1.0 31 1.0 32 1.0 > 30 > 31 > 32 33 2.0 34 2.0 > 33 > 34 > 35 > 36 37 2.0 > 37 > > 1 2 1.0 4 1.0 7 1.0 11 1.0 > 2 3 1.0 35 1.0 > 3 > 4 5 1.5 6 2.0 > 5 35 1.0 > 6 > 7 8 1.0 9 1.0 36 1.0 > 8 > 9 > 10 36 1.5 35 1.0 > 11 12 1.0 13 1.0 14 1.0 > 12 > 13 > 14 15 2.0 16 2.0 > 15 > 16 > 17 18 1.0 20 1.0 23 1.0 29 1.0 > 18 19 1.0 35 1.0 > 19 > 20 21 1.5 22 2.0 > 21 35 1.0 > 22 > 23 24 1.0 25 1.0 26 1.0 > 24 > 25 > 26 27 1.5 28 2.0 > 27 35 1.0 > 28 > 29 30 1.0 31 1.0 32 1.0 > 30 > 31 > 32 33 2.0 34 2.0 > 33 > 34 > 35 > 36 37 2.0 > 37 > > Any help would be greatly appreciated. > > Best regards, > > Gabriela Arias> � � �http://www.ccl.net/cgi-bin/ccl/send_ccl_message> � � �http://www.ccl.net/cgi-bin/ccl/send_ccl_message> � � �http://www.ccl.net/chemistry/sub_unsub.shtml> � � �http://www.ccl.net/spammers.txt> > > From owner-chemistry@ccl.net Mon Dec 20 18:40:00 2010 From: "Mahmoud A. A. Ibrahim m.ibrahim]|[compchem.net" To: CCL Subject: CCL:G: MOPACExternal G09 Message-Id: <-43427-101220183010-28049-iYojhSRCLxzS1BfyIEW5/Q##server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 20 Dec 2010 23:29:57 +0000 MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim-.-compchem.net] Dear Eliac If you are trying to implement RM1 parameters, you could download the RM1 parameters in Gaussian09 or MOPAC formats from www.compchem.net. It is token from RM1-spark (Swart) website and the problem of Alpha solved for it. Deleting Alpha parameter from MOPAC input file, and using AM1=print would help you to get the Gaussian09 format of your parameters, then replace the alpha value with your value (after converting the unit > from A to Bohr). Sincerely; M. Ibrahim On Sun, Dec 19, 2010 at 5:47 PM, Eliac Brown Eliacbrown{}yahoo.com wrote: > > Sent to CCL by: "Eliac �Brown" [Eliacbrown#,#yahoo.com] > Dear ALL > I have got an error during using AM1=MOPACExternal in G09; the error was: > ======================================================== > �QPErr --- A syntax error was detected in the input line. > � � 6 �ALP � � � 2.6461553163 �(1/A) > � � � �' > �======================================================== > I found one old post regarding the same problem > http://ccl.net/chemistry/resources/messages/2010/09/20.001-dir/index.html > but no body replied. Hope you could help us today. > Thanks and merry xmas > Eliac> � � �http://www.ccl.net/cgi-bin/ccl/send_ccl_message> � � �http://www.ccl.net/cgi-bin/ccl/send_ccl_message> � � �http://www.ccl.net/chemistry/sub_unsub.shtml> � � �http://www.ccl.net/spammers.txt> > > -- � � � � � � � � � Mahmoud A. A. Ibrahim � � � � � � � � � � �� Current Address � � � � � � � �� 7.05, School of Chemistry, � � � � � � � The University of Manchester, � � � �� Oxford Road, Manchester, M13 9PL, � � � � � � � � � � �� United Kingdom. � � � � � � � � � � � � Home Address � � � � � � � � � Chemistry Department, � � � � � � � � � �� Faculty of Science, � � � � � � � � � � � � Minia University, � � � � � � � � � � � � �� Minia 61519, � � � � � � � � � � � � � � � � Egypt. � � � � � � � � � �� Contact Information � � � � �� Email: m.ibrahim+*+compchem.net � � � � � � � Website: www.compchem.net � � � � � � � � �� Fax No.: +20862342601 From owner-chemistry@ccl.net Mon Dec 20 22:39:01 2010 From: "Mahmoud A. A. Ibrahim m.ibrahim*|*compchem.net" To: CCL Subject: CCL: Bonds dissapearing in optimized structure Message-Id: <-43428-101220182405-22334-554A4mNhGfU5d+v3ygu7tA|-|server.ccl.net> X-Original-From: "Mahmoud A. A. Ibrahim" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 20 Dec 2010 23:23:40 +0000 MIME-Version: 1.0 Sent to CCL by: "Mahmoud A. A. Ibrahim" [m.ibrahim:+:compchem.net] Dear Arias The excessive negative charge on the carboxylate groups makes the coordination number of the zinc ion different from what you expect. > From my experience, I would expect water molecules around the carboxylate group polarize the charge on the carboxylate groups (decrease the negative charge). If your crystal structure doesn't have water molecules around the carboxylate groups, I would love to have a look on the original crystal structure. Note: it is not necessary to be a water molecule, it could be a solvent or a fragment of a molecule forming a hydrogen bond with the carboxylate group. Sincerely; M. Ibrahim On Mon, Dec 20, 2010 at 8:26 PM, Gabriela Arias gabriela.arias%a%yorkmail.cuny.edu wrote: > > Sent to CCL by: "Gabriela �Arias" [gabriela.arias _ yorkmail.cuny.edu] > Dear CCL subscribers: > > I am trying to optimize a structure in which Zn is octahedrally coordinated with two citrate molecules. When I optimize this structure the bonding between Zn and the two citrate molecules disappears. I know this complex is possible since I got the structure from the authors of a published crystallography paper. This is my input: > > %chk=octacomplex.chk > %mem=70MW > %nprocshared=2 > # opt rb3lyp/6-311+g(d,p) guess=(local,save) geom=connectivity > > Title Card Required > > -4 1 > C 0.00000000 0.00000000 0.00000000 > O 0.00000000 0.00000000 1.44957233 > H 0.84063190 0.00000000 1.70043798 > C -1.45846423 -0.22289327 -0.45896769 > O -2.29631461 -0.61293155 0.41986215 > O -1.72466070 -0.03349046 -1.65301136 > C 0.88489416 -1.13110147 -0.54914157 > H 0.78695471 -1.14345589 -1.51425010 > H 1.80867833 -0.90423719 -0.35833379 > O -0.35546025 -2.74486386 0.71897856 > C 0.55671496 1.33042743 -0.51066400 > H 1.47945129 1.40232696 -0.21933614 > H 0.56235260 1.30216071 -1.48011487 > C -0.17273032 2.58702456 -0.08041309 > O -1.40015281 2.55436371 0.08757794 > O 0.51874797 3.64592327 0.04721742 > C -2.70592252 -3.08341975 4.08248350 > O -2.70592252 -3.08341975 2.63291117 > H -3.54664302 -3.08346576 2.38205127 > C -1.24759139 -2.86049159 4.54141854 > O -0.40960791 -2.47048821 3.66262135 > O -0.98130632 -3.04984838 5.73545646 > C -3.59086117 -1.95223738 4.63158667 > H -3.49287722 -1.93996386 5.59673360 > H -4.51473395 -2.17914766 4.44078464 > C -3.34303653 -0.55032925 4.12272545 > O -2.35059538 -0.33852100 3.36347229 > O -4.12000079 0.34887973 4.48811035 > C -3.26277058 -4.41381229 4.59311486 > H -4.18537380 -4.48574672 4.30181964 > H -3.26836372 -4.38562647 5.56260412 > C -2.53332530 -5.67040942 4.16286395 > O -1.30581420 -5.63770256 3.99486717 > O -3.22475909 -6.72938904 4.03527183 > Zn -1.35300556 -1.54173288 2.04124462 > C 0.63698091 -2.53305560 -0.04027460 > O 1.42338885 -3.44322386 -0.41004057 > > 1 2 1.0 4 1.0 7 1.0 11 1.0 > 2 3 1.0 35 1.0 > 3 > 4 5 1.0 6 2.0 > 5 35 1.0 > 6 > 7 8 1.0 9 1.0 36 1.0 > 8 > 9 > 10 36 1.0 35 1.0 > 11 12 1.0 13 1.0 14 1.0 > 12 > 13 > 14 15 2.0 16 2.0 > 15 > 16 > 17 18 1.0 20 1.0 23 1.0 29 1.0 > 18 19 1.0 35 1.0 > 19 > 20 21 2.0 22 2.0 > 21 35 1.0 > 22 > 23 24 1.0 25 1.0 26 1.0 > 24 > 25 > 26 27 1.0 28 2.0 > 27 35 1.0 > 28 > 29 30 1.0 31 1.0 32 1.0 > 30 > 31 > 32 33 2.0 34 2.0 > 33 > 34 > 35 > 36 37 2.0 > 37 > > 1 2 1.0 4 1.0 7 1.0 11 1.0 > 2 3 1.0 35 1.0 > 3 > 4 5 1.5 6 2.0 > 5 35 1.0 > 6 > 7 8 1.0 9 1.0 36 1.0 > 8 > 9 > 10 36 1.5 35 1.0 > 11 12 1.0 13 1.0 14 1.0 > 12 > 13 > 14 15 2.0 16 2.0 > 15 > 16 > 17 18 1.0 20 1.0 23 1.0 29 1.0 > 18 19 1.0 35 1.0 > 19 > 20 21 1.5 22 2.0 > 21 35 1.0 > 22 > 23 24 1.0 25 1.0 26 1.0 > 24 > 25 > 26 27 1.5 28 2.0 > 27 35 1.0 > 28 > 29 30 1.0 31 1.0 32 1.0 > 30 > 31 > 32 33 2.0 34 2.0 > 33 > 34 > 35 > 36 37 2.0 > 37 > > Any help would be greatly appreciated. > > Best regards, > > Gabriela Arias> � � �http://www.ccl.net/cgi-bin/ccl/send_ccl_message> � � �http://www.ccl.net/cgi-bin/ccl/send_ccl_message> � � �http://www.ccl.net/chemistry/sub_unsub.shtml> � � �http://www.ccl.net/spammers.txt> > > -- � � � � � � � � � Mahmoud A. A. Ibrahim � � � � � � � � � � �� Current Address � � � � � � � �� 7.05, School of Chemistry, � � � � � � � The University of Manchester, � � � �� Oxford Road, Manchester, M13 9PL, � � � � � � � � � � �� United Kingdom. � � � � � � � � � � � � Home Address � � � � � � � � � Chemistry Department, � � � � � � � � � �� Faculty of Science, � � � � � � � � � � � � Minia University, � � � � � � � � � � � � �� Minia 61519, � � � � � � � � � � � � � � � � Egypt. � � � � � � � � � �� Contact Information � � � � �� Email: m.ibrahim .. compchem.net � � � � � � � Website: www.compchem.net � � � � � � � � �� Fax No.: +20862342601 From owner-chemistry@ccl.net Mon Dec 20 23:13:00 2010 From: "ABHISHEK SHAHI shahi.abhishek1984^gmail.com" To: CCL Subject: CCL: AIM Problem Message-Id: <-43429-101220225204-9189-lYbOOKSZP67eF+mz2IbF+A^server.ccl.net> X-Original-From: ABHISHEK SHAHI Content-Type: multipart/alternative; boundary=0016364c757e22df1f0497e38c8c Date: Tue, 21 Dec 2010 09:21:11 +0530 MIME-Version: 1.0 Sent to CCL by: ABHISHEK SHAHI [shahi.abhishek1984 a gmail.com] --0016364c757e22df1f0497e38c8c Content-Type: text/plain; charset=ISO-8859-1 Dear All, I am doing AIM analysis of weakly bounded complexes using AIM2000 program.Here, Some of the bond critical points are missing ( like BCP of HCl molecule). What modification should i make in default setting of program? Please help for same. Thanking a lot. With regards; *ABHISHEK SHAHI* *Research Scholar Inorganic and Physical Chemistry Indian Institute Of Science Bangalore-12* --0016364c757e22df1f0497e38c8c Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear All,

=A0=A0 I am doing AIM analysis of weakly bounded complexe= s using AIM2000 program.Here, Some of the bond critical points are missing = ( like BCP of HCl molecule). What modification should i make in default set= ting of program?=A0 Please help for same. Thanking a lot.

With regards;
=A0= ABHISHEK SHAHI

Research ScholarInorganic= and Physical Chemistry
In= dian Institute Of Science
Bangalore-12

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