From owner-chemistry@ccl.net Mon Jan 9 03:32:00 2006 From: "skpang^ctimail.com" To: CCL Subject: CCL: 2-D or 3-D WKB apporximation solution Message-Id: <-30442-060109031924-27814-hn6Mm5GcMEgzcs3TqPSQBQ.:.server.ccl.net> X-Original-From: skpang|-|ctimail.com Date: Mon, 9 Jan 2006 16:19:15 +0800 (HKT) Sent to CCL by: skpang*|*ctimail.com Dear all, Can anyone know how to handle the 2-D and/or 3-D WKB approximation? If yes, would you suggest some relevant references and/or software to me? Regards, Patrick My e-mail address is: skpang/a\ctimail.com From owner-chemistry@ccl.net Mon Jan 9 08:39:00 2006 From: "Dr. Lutz Preu l.preu * tu-bs.de" To: CCL Subject: CCL: HyperSpin Message-Id: <-30443-060109061010-5820-h1LoaLZgqZose0ciSFm6tg-,-server.ccl.net> X-Original-From: "Dr. Lutz Preu" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1"; format=flowed Date: Mon, 09 Jan 2006 12:38:34 +0100 Mime-Version: 1.0 Sent to CCL by: "Dr. Lutz Preu" [l.preu{}tu-bs.de] Hallo to all, is there anyone who can provide me with the Programm Hyperspin (Version 3.1.7, 1999 or later; by Marcio Cyrillo) and an unlock code. The programm was freeware but had to be registered, and unfortunately all links and the e-mail address of M. Cyrillo are broken down. Best regards Lutz Preu Dr. Lutz Preu Institut für Pharmazeutische Chemie der Technischen Universität Braunschweig Beethovenstr. 55 D - 38106 Braunschweig Tel.: (+49) 531 391 2763 Fax: (+49) 531 391 2799 e-mail: l.preu ~~ tu-bs.de From owner-chemistry@ccl.net Mon Jan 9 09:25:00 2006 From: "Karl-Heinz.Baringhaus=-=sanofi-aventis.com" To: CCL Subject: CCL: European Catalyst User Group Meeting] Message-Id: <-30444-060109043856-276871-uFk3d5/DKPc6uy8VrtaSqQ|*|server.ccl.net> X-Original-From: Date: Mon, 9 Jan 2006 09:51:35 +0100 Sent to CCL by: [Karl-Heinz.Baringhaus:_:sanofi-aventis.com] [Resent to CCL Subscribers by Jan Labanowski] Dear Catalyst Users, Please join us at the 9th European Catalyst User Group Meeting to be held at Schloss Höchst, Frankfurt, Germany. This meeting will be held on Thursday March 23rd, 2006. Registration and agenda for this event has been posted at the URL below. http://www.accelrys.com/products/catalyst/usergroup/2006/EU/index.html Please indicate on the electronic registration form if you would like to give a presentation at the meeting. The agenda is still being updated as more speakers are added to the list. The past success of these meetings has been based on the diverse scientific contributions from the Catalyst user community and invited speakers. Please register for this event so that we can determine the numbers of attendees and speakers, and continue the successful tradition of the Catalyst UGM. This is a great opportunity to get to know other users, speak with the Catalyst Development and Marketing team, and share your results with colleagues, both from academia as well as industry. In addition, Accelrys speakers will provide an update on server platform developments, as well as new and future technologies within the Catalyst product line. Accelrys will also introduce their new platform architecture of Discover Studio and showcase some of the possibilities in workflow solutions in the area of pharmacophore modelling and high throughput datamining. Accelrys scientists will demonstrate a few example protocols which combine the power of Catalyst server codes with PipelinePilot technology in order to deliver an efficient, easy-to-use solution which can be deployed through a platform independent web interface. This is a stimulating forum to add your input into future enhancements to Catalyst. I hope to see you there, Karl-Heinz Baringhaus Dr. Karl-Heinz Baringhaus Sanofi-Aventis Deutschland GmbH Chemical Science / Drug Design Building G 878 D-65926 Frankfurt am Main Germany Phone: +49-69-305 84048 Mobile: +49 173-6515174 Fax: +49-69-331399 E-Mail: karl-heinz.baringhaus:+:sanofi-aventis.com From owner-chemistry@ccl.net Mon Jan 9 10:00:01 2006 From: "Jianing Li jianing810[#]gmail.com" To: CCL Subject: CCL:G: Solution-phase geometry optimization Message-Id: <-30445-060109090923-19879-t2Cvz6G9+Ckgl43F5ProHw a server.ccl.net> X-Original-From: "Jianing Li" Sent to CCL by: "Jianing Li" [jianing810 _ gmail.com] Dear All, I have a question about the geometry optimization in solutions. I am eager to know a reliable and effective method to deal with the solution-phase optimization. I am using Gaussian03 but the difference in geometry is not as significant as we guess when comparing the optimization in solution-phase and in gas-phase. What's more, there are two problems of solution-phase optimization: 1) It is very time-consuming to pursue optimization in solutions. 2) It is hard to obtain the convergence. I am always frustrated to find the unconvergence after several days' optimizing. And during those convergent geometries, there are always small imaginary frequencies. I know it is very controversial about the necessity of solution-phase optimization, and I am wondering whether there is any solution to solve this problem. Does anyone know the related software or any tricks to do it in Gaussian? Thanks a lot. Sincerely yours, Jianing From owner-chemistry@ccl.net Mon Jan 9 11:02:01 2006 From: "Peter Gannett pgannett%x%hsc.wvu.edu" To: CCL Subject: CCL: HyperSpin Message-Id: <-30446-060109104627-17068-0UrvqLVww0Je50yNyrV84Q-#-server.ccl.net> X-Original-From: "Peter Gannett" Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 09 Jan 2006 10:11:07 -0500 Mime-Version: 1.0 Sent to CCL by: "Peter Gannett" [pgannett**hsc.wvu.edu] Try http://hyper.com.winhost6.atlantic.net/downloads/pub/other/hyperspin.zip Pete >>> owner-chemistry%a%ccl.net 1/9/2006 8:56:18 AM >>> Sent to CCL by: "Dr. Lutz Preu" [l.preu{}tu-bs.de] Hallo to all, is there anyone who can provide me with the Programm Hyperspin (Version 3.1.7, 1999 or later; by Marcio Cyrillo) and an unlock code. The programm was freeware but had to be registered, and unfortunately all links and the e-mail address of M. Cyrillo are broken down. Best regards Lutz Preu Dr. Lutz Preu Institut für Pharmazeutische Chemie der Technischen Universität Braunschweig Beethovenstr. 55 D - 38106 Braunschweig Tel.: (+49) 531 391 2763 Fax: (+49) 531 391 2799 e-mail: l.preu_+_tu-bs.dehttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Mon Jan 9 11:36:01 2006 From: "Andreas Klamt klamt**cosmologic.de" To: CCL Subject: CCL:G: Solution-phase geometry optimization Message-Id: <-30447-060109110811-29340-WlOggT+Qtdi5TkxwA1rlrQ]![server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Mon, 09 Jan 2006 17:07:48 +0100 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt^^cosmologic.de] Dear Jianing, the COSMO geometry optimization in TURBOMOLE is very efficient and robust. We have done some 10000 optimizations and typically optimizations with DFT/COSMO take not much more than the corresponding gasphase optimizations. Regarding the results it is true, that for neutral molecules often the geometry optimization effect is surprisingly small. But please be aware, that the effect on the energy difference of conformations can e much larger, and thus often the minimum conformation is different in solution. In this sense the solvent effect on geometry often is much larger. For ions the effect of solvents on geometries obviously is larger in general and should definitely be taken into account. Hope this helps Andreas Jianing Li jianing810[#]gmail.com wrote: >Sent to CCL by: "Jianing Li" [jianing810 _ gmail.com] >Dear All, >I have a question about the geometry optimization in solutions. I am eager to know a reliable and effective method to deal with the solution-phase optimization. I am using Gaussian03 but the difference in geometry is not as significant as we guess when comparing the optimization in solution-phase and in gas-phase. What's more, there are two problems of solution-phase optimization: >1) It is very time-consuming to pursue optimization in solutions. >2) It is hard to obtain the convergence. I am always frustrated to find the unconvergence after several days' optimizing. And during those convergent geometries, there are always small imaginary frequencies. > >I know it is very controversial about the necessity of solution-phase optimization, and I am wondering whether there is any solution to solve this problem. Does anyone know the related software or any tricks to do it in Gaussian? > >Thanks a lot. > >Sincerely yours, >Jianing> > > > > > > -- ----------------------------------------------------------------------------- Dr. habil. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9 e-mail: klamt(~)cosmologic.de web: www.cosmologic.de ----------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics ----------------------------------------------------------------------------- From owner-chemistry@ccl.net Mon Jan 9 12:12:01 2006 From: "Vincent Xianlong Wang xloongw*yahoo.com" To: CCL Subject: CCL:G: Solution-phase geometry optimization Message-Id: <-30448-060109105007-18584-jj1+QAMqzniJEl7ZBl8r4w-#-server.ccl.net> X-Original-From: Vincent Xianlong Wang Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Mon, 9 Jan 2006 07:50:01 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Vincent Xianlong Wang [xloongw/./yahoo.com] --- "Jianing Li jianing810[#]gmail.com" wrote: > Sent to CCL by: "Jianing Li" [jianing810 _ > gmail.com] > Dear All, > I have a question about the geometry optimization in > solutions. I am eager to know a reliable and > effective method to deal with the solution-phase > optimization. I am using Gaussian03 but the > difference in geometry is not as significant as we > guess when comparing the optimization in > solution-phase and in gas-phase. What's more, there Why should you expect there is significant difference between the structures in the two phases? Is your molecule with very flexible groups? For most molecules, the molecular structure stays almost same in the gas phase and in the solution phase, even in the solid state. That is the reason why X-ray crystallography has been so successful in measuring molecular structures. For the molecules with flexible groups and/or with internal rotation freedoms, like biphenyl, one may expect intermolecular interactions have significant effect to the molecular structure. > are two problems of solution-phase optimization: > 1) It is very time-consuming to pursue optimization > in solutions. > 2) It is hard to obtain the convergence. I am always > frustrated to find the unconvergence after several > days' optimizing. And during those convergent > geometries, there are always small imaginary > frequencies. > > I know it is very controversial about the necessity > of solution-phase optimization, and I am wondering > whether there is any solution to solve this problem. > Does anyone know the related software or any tricks > to do it in Gaussian? > > Thanks a lot. > > Sincerely yours, > Jianing > > > > -= 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.> > E-mail to administrators: CHEMISTRY-REQUEST++ccl.net > or use> > Before posting, check wait time at: > http://www.ccl.net> > Search Messages: http://www.ccl.net/htdig (login: > ccl, Password: search) > > If your mail bounces from CCL with 5.7.1 error, > check:> > RTFI: > http://www.ccl.net/chemistry/aboutccl/instructions/> > > > __________________________________________ Yahoo! DSL – Something to write home about. Just $16.99/mo. or less. dsl.yahoo.com From owner-chemistry@ccl.net Mon Jan 9 13:24:00 2006 From: "andras.borosy!A!givaudan.com" To: CCL Subject: CCL:G: Solution-phase geometry optimization Message-Id: <-30449-060109113438-10862-Fc3vTtWq4drNeatmxYP89w]|[server.ccl.net> X-Original-From: andras.borosy,givaudan.com Content-Type: multipart/alternative; boundary="=_alternative 005B010FC12570F1_=" Date: Mon, 9 Jan 2006 17:33:57 +0100 MIME-Version: 1.0 Sent to CCL by: andras.borosy[A]givaudan.com This is a multipart message in MIME format. --=_alternative 005B010FC12570F1_= Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable Dear Colleague, Try GAMESS with PCM (free) or PQS with COSMO-RS=20 (http://www.pqs-chem.com/)! You may use Gaussian with COSMO-RS=20 (http://www.cosmologic.de/), but it is quite slow. Regards, Dr. Andr=E1s Borosy Seniour Scientist Delivery Systems, Fragrance Research Givaudan Schweiz AG Ueberlandstr. 138 8600 D=FCbendorf Switzerland tel: + 41-1-8242164 fax: +41-1-8242926 e-mail: andras.borosy]_[givaudan.com owner-chemistry]_[ccl.net wrote on 09.01.2006 16:20:22: > Sent to CCL by: "Jianing Li" [jianing810 =5F gmail.com] > Dear All, > I have a question about the geometry optimization in solutions. I am > eager to know a reliable and effective method to deal with the=20 > solution-phase optimization. I am using Gaussian03 but the=20 > difference in geometry is not as significant as we guess when=20 > comparing the optimization in solution-phase and in gas-phase.=20 > What's more, there are two problems of solution-phase optimization: > 1) It is very time-consuming to pursue optimization in solutions.=20 > 2) It is hard to obtain the convergence. I am always frustrated to=20 > find the unconvergence after several days' optimizing. And during=20 > those convergent geometries, there are always small imaginary=20 frequencies. >=20 > I know it is very controversial about the necessity of solution- > phase optimization, and I am wondering whether there is any solution > to solve this problem. Does anyone know the related software or any=20 > tricks to do it in Gaussian? >=20 > Thanks a lot. >=20 > Sincerely yours, > Jianing >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script = =3D->=20> http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage >=20> http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage >=20 > Subscribe/Unsubscribe:=20 > http://www.ccl.net/chemistry/sub=5Funsub.shtml >=20>=20 > Job advertisements: http://www.ccl.net/jobs=20 >=20 > Search Messages: http://www.ccl.net/htdig (login: ccl, Password:=20 search) >=20>=20>=20>=20 >=20 --=_alternative 005B010FC12570F1_= Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable
Dear Colleague,

Try GAMESS with PCM (free) or PQS wi= th COSMO-RS (http://www.pqs-chem.com/)! You may use Gaussian with  COSMO-= RS (http://www.cosmologic.de/), but it is quite slow.

Regards,

Dr. Andr=E1s Borosy
Seniour Scientist
Delivery Systems, Fragrance Research
Givaudan Schweiz AG
Ueberlandstr. 138
8600 D=FCbendorf
Switzerland
tel: + 41-1-8242164
fax: +41-1-8242926
e-mail: andras.borosy]_[givaudan.com

owner-chemistry]_[ccl.net wrote on 09.01.2006 16:20:22= :

> Sent to CCL by: "Jianing  Li" [jianing810 =5F gmail.com= ]
> Dear All,
> I have a question about the geometry optimization in solutions. I am
> eager to know a reliable and effective method to deal with the
> solution-phase optimization. I am using Gaussian03 but the
> difference in geometry is not as significant as we guess when
> comparing the optimization in solution-phase and in gas-phase.
> What's more, there are two problems of solution-phase optimization:
> 1) It is very time-consuming to pursue optimization in solutions.
> 2) It is hard to obtain the convergence. I am always frustrated to
> find the unconvergence after several days' optimizing. And during
> those convergent geometries, there are always small imaginary frequenc= ies.
>
> I know it is very controversial about the necessity of solution-
> phase optimization, and I am wondering whether there is any solution > to solve this problem. Does anyone know the related software or any
> tricks to do it in Gaussian?
>
> Thanks a lot.
>
> Sincerely yours,
> Jianing
>
>
>
> -=3D This is automatically added to each message by the mailing script =3D-
>
>
>
>
>
>       http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessa= ge
>
>
>       http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessa= ge
>
>
>       http://www.ccl.net/chemistry/sub=5Funsub.shtml
>
>
>
>
>
> Search Messages: http://www.ccl.net/htdig  (login: ccl, Password: search)
>
>
>      
>
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> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+= -+
>
>
--=_alternative 005B010FC12570F1_=-- From owner-chemistry@ccl.net Mon Jan 9 13:59:02 2006 From: "Christopher Cramer cramer . chem.umn.edu" To: CCL Subject: CCL:G: Solution-phase geometry optimization Message-Id: <-30450-060109123150-17576-zFSMSXi5lueLT8kpUE89Cw+/-server.ccl.net> X-Original-From: Christopher Cramer Content-Type: multipart/alternative; boundary=Apple-Mail-5--396687927 Date: Mon, 9 Jan 2006 10:31:41 -0600 Mime-Version: 1.0 (Apple Message framework v746.2) Sent to CCL by: Christopher Cramer [cramer*o*chem.umn.edu] --Apple-Mail-5--396687927 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Jianing, The SMx solvation models have nice, stable gradients and optimize efficiently. For instance, Christopher Hadad noted in a JACS paper a few years back that he found optimization of sugar geometries impossible with other solvation models but had no problem with SMx. While we are still waiting for G03 to make SMx models available (and by waiting I don't mean that I expect it to happen anytime soon), the models are available in HONDOPLUS, GAMESSPLUS, and SMxGAUSS. The latter program is of particular use to Gaussian 03 users as it can be invoked with the Gaussian "external" keyword. For those with already generated output files from the gas phase, SMxGAUSS also has Gaussian formatted input files and can parse Gaussian output to run independently. Full details on the various software packages (all of which are free) can be found at http://comp.chem.umn.edu/smxgauss/ http://comp.chem.umn.edu/hondoplus/ http://comp.chem.umn.edu/gamessplus/ Best regards, Chris On Jan 9, 2006, at 9:18 AM, Jianing Li jianing810[#]gmail.com wrote: > Sent to CCL by: "Jianing Li" [jianing810 _ gmail.com] > Dear All, > I have a question about the geometry optimization in solutions. I > am eager to know a reliable and effective method to deal with the > solution-phase optimization. I am using Gaussian03 but the > difference in geometry is not as significant as we guess when > comparing the optimization in solution-phase and in gas-phase. > What's more, there are two problems of solution-phase optimization: > 1) It is very time-consuming to pursue optimization in solutions. > 2) It is hard to obtain the convergence. I am always frustrated to > find the unconvergence after several days' optimizing. And during > those convergent geometries, there are always small imaginary > frequencies. > > I know it is very controversial about the necessity of solution- > phase optimization, and I am wondering whether there is any > solution to solve this problem. Does anyone know the related > software or any tricks to do it in Gaussian? > > Thanks a lot. > > Sincerely yours, > Jianing > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, please > change> > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: > search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- > +-+-+ > > > -- Christopher J. Cramer University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 -------------------------- Phone: (612) 624-0859 || FAX: (612) 626-2006 Mobile: (952) 297-2575 cramer#%#pollux.chem.umn.edu http://pollux.chem.umn.edu/~cramer (website includes information about the textbook "Essentials of Computational Chemistry: Theories and Models, 2nd Edition") --Apple-Mail-5--396687927 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1 Jianing,

The SMx solvation models = have nice, stable gradients and optimize efficiently. For instance, = Christopher Hadad noted in a JACS paper a few years back that he found = optimization of sugar geometries impossible with other solvation models = but had no problem with SMx.

While we are still waiting = for G03 to make SMx models available (and by waiting I don't mean that I = expect it to happen anytime soon), the models are available in = HONDOPLUS, GAMESSPLUS, and SMxGAUSS. The latter program is of particular = use to Gaussian 03 users as it can be invoked with the Gaussian = "external" keyword. For those with already generated output files from = the gas phase, SMxGAUSS also has Gaussian formatted input files and can = parse Gaussian output to run independently.

Full details on the various = software packages (all of which are free) can be found at


Best regards,

Chris

On Jan 9, 2006, at 9:18 AM, = Jianing Li jianing810[#]gmail.com wrote:

Sent to CCL by: "Jianing=A0 Li" [jianing810 _ = gmail.com]
Dear All,
I have a question about the geometry optimization in = solutions. I am eager to know a reliable and effective method to deal = with the solution-phase optimization. I am using Gaussian03 but the = difference in geometry is not as significant as we guess when comparing = the optimization in solution-phase and in gas-phase. What's more, there = are two problems of solution-phase optimization:
1) It is very time-consuming to pursue optimization = in solutions.=A0
2) It is hard to obtain the convergence. I am always = frustrated to find the unconvergence after several days' optimizing. And = during those convergent geometries, there are always small imaginary = frequencies.

I know it is very controversial about the necessity = of solution-phase optimization, and I am wondering whether there is any = solution to solve this problem. Does anyone know the related software or = any tricks to do it in Gaussian?

Thanks a lot.

Jianing



-=3D This is automatically added = to each message by the mailing script =3D-
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.

E-mail to = subscribers: CHEMISTRY#%#ccl.net = or use:

E-mail to administrators: CHEMISTRY-REQUEST#%#ccl.net = or use

Subscribe/Unsubscribe:=A0

Before posting, check wait time = at: http://www.ccl.net

Job = advertisements: http://www.ccl.net/jobs=A0

Search = Messages: http://www.ccl.net/htdig=A0 (login: ccl, Password: = search)

If your mail bounces from CCL with 5.7.1 error, = check:






--


Christopher J. Cramer

University of Minnesota

Department of Chemistry

207 Pleasant St. = SE

Minneapolis, MN 55455-0431

--------------------------

=

Phone:=A0 (612) 624-0859 || FAX:=A0 (612) 626-2006

Mobile: (952) = 297-2575

cramer#%#pollux.chem.umn.edu<= /FONT>

http://pollux.chem.umn.edu/~cr= amer

(website = includes information about the textbook "Essentials

=A0 =A0 of Computational = Chemistry:=A0 Theories and = Models, 2nd Edition")


= --Apple-Mail-5--396687927-- From owner-chemistry@ccl.net Mon Jan 9 15:55:00 2006 From: "Jeff Nauss jnauss|accelrys.com" To: CCL Subject: CCL: Accelrys Customer Training for February Message-Id: <-30451-060109152441-8086-Z5aO9c0AjjmDEDWTgx5RBw#server.ccl.net> X-Original-From: Jeff Nauss Content-Type: text/plain; charset="US-ASCII" Date: Mon, 9 Jan 2006 12:24:24 -0800 MIME-Version: 1.0 Sent to CCL by: Jeff Nauss [jnauss..accelrys.com] Accelrys Inc. are holding the following training workshops during February 2006. These events are designed to help you get more value from your Accelrys software, helping you to better accomplish your research goals. Costs for the scheduled workshops are $500 per day for all customers. For the on-line presentations, the price is $175 per three hour session for all customers. SAN DIEGO, CA Pharmacophore Generation with Catalyst 7 - 8 Feb Structure Based Drug Design with Cerius2 9 - 10 Feb Library Design and Analysis with Cerius2 13 - 14 Feb QSAR with Cerius2 15 - 16 Feb Structure-Based Design in Discovery Studio 21 Feb Protein Design in Discovery Studio 22 Feb Simulation in Discovery Studio 23 Feb BURLINGTON, MA Introduction to MS Modeling 8 Feb Introduction to Nanomaterials Modeling 9 - 10 Feb Introduction to MS Modeling 13 Feb Introduction to Quantum Mechanics Modeling 14 - 15 Feb Introduction to Polymer Modeling 16 - 17 Feb ONLINE TRAINING Introduction to Discovery Studio 23 Jan Introduction to General Modeling using Cerius2 2 Feb (4pm GMT) GCG11 & SeqLab Upgrade 6 Feb (3pm PST) GCG11 & SeqLab Upgrade 7 Feb (7am PST) SeqWeb3 Upgrade 8 Feb (3pm PST) SeqWeb3 Upgrade 9 Feb (7am PST) Further details can be found on our website at http://www.accelrys.com/services/training/general/calendar.html and http://www.accelrys.com/services/training/general/calendar_online.html. Questions regarding scheduling and content should be directed to workshops*|*accelrys.com Jeff -- Jeffrey L. Nauss, Ph.D. Lead Training Scientist Accelrys 10188 Telesis Court, Suite 100 San Diego, CA 92121 Phone: +1-858-799-5555 Fax: +1-858-799-5100 http://www.accelrys.com/training