From chemistry-request@server.ccl.net Sun Mar 16 21:02:31 2003 Received: from mercury.sunesis.com ([64.240.200.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h2H22VP10192 for ; Sun, 16 Mar 2003 21:02:31 -0500 X-MimeOLE: Produced By Microsoft Exchange V6.0.6249.0 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Subject: A New Phase for PyMOL Date: Sun, 16 Mar 2003 18:02:26 -0800 Message-ID: X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: pvm 3.4.4 for SGI Thread-Index: AcLsFPNnRLctmIzVRFW4L8SYpTQxLAAE23JA From: "DeLano, Warren" To: Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id h2H22VP10193 Dear Friends in Computational Chemistry, It is with great excitement and anticipation that I announce a new phase for PyMOL: Beginning April 3rd, 2003, I will be committed FULL-TIME to the development, documentation, and support of this Open-Source package through my limited liability company, DeLano Scientific LLC. This step is made possible through financial sponsorship received from a small group of PyMOL users during the past 18 months. Thank you very much for that. Your backing has given me the courage to launch even in these uncertain times. Don't let terrorism, recession, war, or epidemics dissuade you -- you only get one life in which to pursue your dreams! Fortunately, my five-year relationship with Sunesis Pharmaceuticals continues on good terms, and the company will remain an active test site for PyMOL though I will no longer be an employee. All of us owe Sunesis a debt of gratitude for nurturing the development of this package over the past several years. PyMOL now enters a critical time. We absolutely must secure additional funding in order to sustain our activities. While we hold out hope for a large influx from big pharma, so far it has not yet materialized. Nevertheless, because we are starting out small and efficient, we can succeed this year mainly on grass-roots academic and small-company sponsorship if each of you takes the initiative within your organization to support PyMOL. Thus, I urge every user to advocate for purchase of a PyMOL license and maintenance subscription for their group now that the package will be supported with rapidly improving documentation, responsive feedback, and regular updates. If you sponsored the project in 2002, then please consider renewing your maintenance subscription in 2003. http://www.pymol.org/funding.html Though PyMOL will always be unrestricted Open-Source software, DeLano Scientific will also be rewarding sponsors with extra perks known as "Incentive Products". These will soon include an expanded manual and protein morphing capability, and will eventually enable electrostatic calculations, sequence editing, direct movie output, a molecular force-field, and on-site training. Please understand that my aim is to keep the package as open as possible while adopting a reliable strategy for paying the bills. Without incentives, we find that only about 5% of users contribute. If PyMOL is to eventually surpass the capabilities of traditional commercial products, we need to secure sponsorship from a majority of users. Hence this compromise. More details will follow in coming months. If you wish to know more about DeLano Scientific and our software philosophy, then please follow this link: http://www.delanoscientific.com/about.html Cheers, Warren L. DeLano, Ph.D. warren@delanoscientific.com From chemistry-request@server.ccl.net Mon Mar 17 04:22:25 2003 Received: from oulu.fi ([130.231.240.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h2H9MOP32664 for ; Mon, 17 Mar 2003 04:22:24 -0500 Received: from paju.oulu.fi (paju.oulu.fi [130.231.240.20]) by oulu.fi (8.12.8/8.12.8) with ESMTP id h2H9MN9W011582; Mon, 17 Mar 2003 11:22:23 +0200 (EET) Received: from paju.oulu.fi (paju.oulu.fi [130.231.240.20]) by paju.oulu.fi (8.12.8/8.12.8) with ESMTP id h2H9MKlB000662; Mon, 17 Mar 2003 11:22:22 +0200 (EET) Date: Mon, 17 Mar 2003 11:22:20 +0200 (EET) From: =?ISO-8859-1?Q?Atte_Sillanp=E4=E4?= X-X-Sender: asillanp@paju.oulu.fi Reply-To: atte.sillanpaa@oulu.fi To: HOVELL@cetem.gov.br cc: chemistry@ccl.net Subject: Re: CCL:solvating using gaussian98 In-Reply-To: <1040F4390488@virgil.ruc.dk> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Sat, 15 Mar 2003, Jens Spanget-Larsen wrote: > Dear Ian: > > > I am using GaussianW98 > > I am trying to solvate a molecule in a liquid other than the ones > > described in the manual with the following input line > > > > # opt=tight hf/sto-3g* scrf=(pcm,dielectric=34.9) geom=connectivity > > > > It seem to ignore the dielectric value and reverts to water. Iam > > doing something wrong here I know but I cant see it. > > . . . . > > Yeah, this is annoying! I never succeeded in making this work with > G98 (it was no problem with G94). I gave up and switched to IPCM. > This is a somewhat more sophisticated SCRF-model where the > solute/solvent boundary is defined as an electronic isodensity > surface, allowed to relax in the solvent field. A job like the > following, specifying, say, dielectric constant = 10 and isodensity = > 0.001, will work. You may adjust the isodensity value to suit your > problem. Hello there, I also had problems with these definitions, but these can be actually solved by using the read-option. I was able to change the epsilon value of the solvent, by: #hf/3-21G scf(tight) scrf(pcm,read) huuhaata 0 1 C 0.0 0.0 0.0 O 1.3 0.0 0.0 eps=10.0 rsolv=2.0 dump I also recall that G98 reads only a limited number of lines via the keyword 'read' so if more than two options are wanted to be read in these should be put on the same line. If you change the dielectric constant to match another solvent you might also want to change the solvent radius (also by the read-option). Dump is a good option to add to get more details on the actual continuum calculations. The following is an excerpt of the log-file: Solvent: WATER Model : PCM/UAHF, Icomp = 2 Version: MATRIX INVERSION Cavity : PENTAKISDODECAHEDRA with 60 initial tesserae ------------------------------------------------------------------------------ Nord Group Hybr Charge Alpha Radius Bonded to 1 C sp3 0.00 1.20 1.500 O2 [s] 2 O sp2 0.00 1.20 1.590 C1 [s] ------------------------------------------------------------------------------ ------------------------------------------------------ Dielectric Const = 40.00000 High.Fr.D.Const = 1.77600 d(Diel.Const.)/dT = -0.35620 Molar Volume = 18.07000 Therm.Exp.Coeff. = 0.00026 Radius = 2.00000 Absolute temper. = 298.00000 Number of spheres = 2 OMEGA = 40.00000 RET = 0.20000 FRO = 0.70000 Accuracy = 0.1D-05 So, even if it states that the solvent is water, eps and rsolv are actually those specified in the input. The energies produced by the default values (defaulting to water, that is) and the above are different. Whether to use the isodensity as the cavity definition instead of the empirical radii, is another question. The cons and pros should be checked from the literature. Hope this helps, Atte atte.sillanpaa@oulu.fi +358 (0)8 553 1681 (work), KE 368 Dept. of Physical Chemistry +358 (0)40 592 7369 (gsm) Po-BOX 3000 FIN-90014 University of Oulu FINLAND | Entropy requires no maintenance. | From chemistry-request@server.ccl.net Mon Mar 17 08:51:16 2003 Received: from dux.ru ([193.125.210.65]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h2HDpFP06547 for ; Mon, 17 Mar 2003 08:51:15 -0500 Received: from dux.ru (localhost [127.0.0.1]) by dux.ru (8.12.6/8.12.6) with ESMTP id h2HDtf2T042396 for ; Mon, 17 Mar 2003 16:55:44 +0300 (MSK) (envelope-from dima@xenon.spb.ru) Received: (from uucp@localhost) by dux.ru (8.12.6/8.12.1/Submit) with UUCP id h2HDtdiE042395 for chemistry@ccl.net; Mon, 17 Mar 2003 16:55:39 +0300 (MSK) (envelope-from dima@xenon.spb.ru) Received: from goblin (goblin [192.168.3.2]) by shadow (8.9.3/8.9.3/Debian 8.9.3-21) with SMTP id QAA07937 for ; Mon, 17 Mar 2003 16:40:22 +0300 Message-ID: <027d01c2ec8a$cbf66600$0203a8c0@goblin> From: "Dmitry Rozmanov" To: "CCL" References: <02d101c2ead8$601a3140$0203a8c0@goblin> <002301c2eb1d$baf82a00$0201a8c0@hppav> <02ee01c2eb44$05e03b40$0203a8c0@goblin> <20030316035732.GA2446@monster.ntu.edu.au> Subject: Re: CCL:Gamess: frequency analysis in Gamess Date: Mon, 17 Mar 2003 16:40:38 +0300 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4807.1700 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4807.1700 Thank you for the suggestion. I will do this way. ---Dmitry. ----- Original Message ----- From: "Brian Salter-Duke" To: "CCL" Sent: Sunday, March 16, 2003 6:57 AM Subject: CCL:Gamess: frequency analysis in Gamess > On Sun, Mar 16, 2003 at 01:41:30AM +0300, Dmitry Rozmanov wrote: > > Thanks for replay. > > > > So I can be sure that everything is ok, or I can do something to check it? > > May be animate them or anything else? > > Look at the Savetz conditions to see if they are translational or > rotational. I would also suggets that 41 is not small for these. They > should be between 10 and -10 at least. You need to do a tighter > optimisation. I prefer to get them between 5 and -5. A rotational > frequency of 41 is far too large. > > Brian. > > > Regards. > > > > ---Dmitry. > > > > ----- Original Message ----- > > From: "Jim Kress" > > To: > > Sent: Saturday, March 15, 2003 9:07 PM > > Subject: Re: Gamess: CCL:frequency analysis in Gamess > > > > > > > The first 6 frequencies are translations and rotations of the entire > > > molecule. They should be close to zero, as they are in your case. You > > can > > > safely ignore these frequencies unless the program gives you a warning > > > message. > > > > > > Jim > > > > > > > > > ----- Original Message ----- > > > From: "Dmitry Rozmanov" > > > To: "CCL" ; "GAMESS List" > > > Sent: Saturday, March 15, 2003 4:50 AM > > > Subject: Gamess: CCL:frequency analysis in Gamess > > > > > > > > > > Dear colleagues. > > > > > > > > Sometimes I want to check if I get a minimum of energy for a geometry, > > > then > > > > I do hessian calculation and look at vibrational frequencies. If there > > are > > > > some imaginary ones, then it is a transition state. > > > > > > > > If I get in Gamess frequencies like 444I mentioned in the beginning of > > all > > > > frequencies it is an imaginery one, but sometimes I get freqs like this: > > > > > > > > 1 2 3 4 > > > 5 > > > > FREQUENCY: 48.12 34.36 24.08 9.79 > > > > 22.17 > > > > REDUCED MASS: 3.20156 4.91115 6.01424 6.21468 > > > > 4.31318 > > > > IR INTENSITY: 0.01640 0.00162 0.00396 0.00000 > > > > 0.00008 > > > > > > > > Here there are three freqs which are put in the beginning and their > > values > > > > are larger than that of forth one, and they are not marked like > > imaginery. > > > > So what are they? > > > > > > > > Regards. > > > > > > > > --- Dmitry. > > > > > > > > > > > > > > > > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To > > > Admins > > > > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: > > > jkl@ccl.net > > > > > > > > > > > > > > > > > > > > > > > > > > > > GAMESS : http://www.msg.ameslab.gov/GAMESS/ > > > > PC GAMESS : http://classic.chem.msu.su/gran/gamess/ > > > > List : http://www.gl.ciw.edu/gamess/ > > > > > > > > > GAMESS : http://www.msg.ameslab.gov/GAMESS/ > > > PC GAMESS : http://classic.chem.msu.su/gran/gamess/ > > > List : http://www.gl.ciw.edu/gamess/ > > > > > > > > > > > > > > -- > Brian Salter-Duke (Brian Duke) b_duke@octa4.net.au > Honorary Fellow in Chemistry, NT University, Darwin, NT 0909, Australia. > Post: Box 1028, Humpty Doo, NT 0836, Australia. > Phone 08-89881600. Fax 08-89881302. http://www.octa4.net.au/linden/brian/ > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > From chemistry-request@server.ccl.net Mon Mar 17 22:28:03 2003 Received: from c001.snv.cp.net ([209.228.32.115]) by server.ccl.net (8.11.6/8.11.0) with SMTP id h2I3S3w28850 for ; Mon, 17 Mar 2003 22:28:03 -0500 Received: (cpmta 17500 invoked from network); 17 Mar 2003 19:28:02 -0800 Received: from 209.228.32.133 (HELO mail.roberttopper.com.criticalpath.net) by smtp.register-admin.com (209.228.32.115) with SMTP; 17 Mar 2003 19:28:02 -0800 X-Sent: 18 Mar 2003 03:28:02 GMT Received: from [12.89.129.207] by mail.roberttopper.com with HTTP; Mon, 17 Mar 2003 19:28:02 -0800 (PST) Content-Type: text/plain; charset=iso-8859-1 Content-Disposition: inline Content-Transfer-Encoding: 7bit MIME-Version: 1.0 To: CHEMISTRY@ccl.net Cc: topper@cooper.edu From: topper@cooper.edu Subject: ECCC9 Conference: This Is Interactive Week X-Sent-From: roberttopper@roberttopper.com Date: Mon, 17 Mar 2003 19:28:02 -0800 (PST) X-Mailer: Web Mail 5.2.3-0_sol28 Message-Id: <20030317192802.530.h019.c001.wm@mail.roberttopper.com.criticalpath.net> Dear colleagues, This week is the "Interactive Week" on the online Electronic Computational Chemistry Conference at http://eccc9.cooper.edu Please log in, register and participate! ECCC9 is free, and all are welcome. We have some excellent presentations covering all of the major areas of the field of computational chemistry and the discussions have proven most interesting so far. Join us at ECCC9! Best wishes, Robert Topper ***************************************************************************** 9th ELECTRONIC COMPUTATIONAL CHEMISTRY CONFERENCE MARCH 2003 http://eccc9.cooper.edu ***************************************************************************** Robert Q. Topper, Ph.D. Associate Professor of Chemistry School of Engineering The Cooper Union for the Advancement of Science and Art 51 Astor Place New York, NY 10003 phone: (212) 353-4378 fax: (212) 353-4341 ***************************************************************************** http://www.cooper.edu/engineering/chemechem/ ***************************************************************************** From chemistry-request@server.ccl.net Mon Mar 17 21:20:33 2003 Received: from e34.co.us.ibm.com ([32.97.110.132]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h2I2KWP28028 for ; Mon, 17 Mar 2003 21:20:32 -0500 Received: from westrelay04.boulder.ibm.com (westrelay04.boulder.ibm.com [9.17.193.32]) by e34.co.us.ibm.com (8.12.8/8.12.2) with ESMTP id h2I2KW64095938 for ; Mon, 17 Mar 2003 21:20:32 -0500 Received: from d03nm694.boulder.ibm.com (d03av02.boulder.ibm.com [9.17.193.82]) by westrelay04.boulder.ibm.com (8.12.8/NCO/VER6.5) with ESMTP id h2I2KVt1136522 for ; Mon, 17 Mar 2003 19:20:31 -0700 Subject: Call for speakers: protein folding kinetics symposium, Sept. 2003 To: chemistry@ccl.net X-Mailer: Lotus Notes Release 6.0 September 26, 2002 Message-ID: From: Jed W Pitera Date: Mon, 17 Mar 2003 18:20:29 -0800 X-MIMETrack: Serialize by Router on D03NM694/03/M/IBM(Release 6.0 [IBM]|December 16, 2002) at 03/17/2003 19:20:31 MIME-Version: 1.0 Content-type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id h2I2KXP28029 Symposium: Theory and simulation of protein folding kinetics Conference: 226th National ACS Meeting New York City, NY USA September 7-11, 2003 Description: Simulation and experiment are rapidly converging in the field of protein folding. The fastest folding protein reported to date folds on a 4 microsecond timescale, while individual molecular dynamics simulations of proteins on the 50-100 nanosecond timescale are becoming commonplace. Aggregate simulation times have been extended into the multi-microsecond regime by distributed computing techniques. This symposium will provide a forum for discussing new results in the simulation of folding kinetics, open theoretical questions, and issues in comparing theory and simulation to experimental kinetics. Questions to be addressed may include, but are not limited to: Extraction of rates and time constants from simulation data or theoretical models. Direct simulation of folding kinetics -- quantitative comparisons with experiment. Native structure predictors of folding kinetics, transition states, etc. The balance of energetics and topology and its influence on folding rates. Effects of structure in the “unfolded” state on folding kinetics. Master equation approaches and other abstract models of folding kinetics. Speakers to date include: Cecilia Clementi (Rice) Yong Duan (U. Delaware) Gerhard Hummer (NIH) Vijay Pande (Stanford) Joan Shea (UCSB) Yaoqui Zhou (SUNY Buffalo) Organizer: Jed W. Pitera, IBM Research (pitera@us.ibm.com) Deadline: Submitted talks are welcome! Abstracts for talks must be submitted to http://oasys.acs.org/oasys.htm by 11 April 2003. From chemistry-request@server.ccl.net Mon Mar 17 15:15:32 2003 Received: from smtp.hws.edu ([66.153.24.5]) by server.ccl.net (8.11.6/8.11.0) with SMTP id h2HKFWP21925 for ; Mon, 17 Mar 2003 15:15:32 -0500 Received: from CPARISH2 ([172.30.120.198]) by smtp with InterScan Messaging Security Suite; Mon, 17 Mar 2003 15:15:08 -0500 Message-ID: <021d01c2ecc1$e8395570$c6781eac@hws.edu> From: "Carol Parish" To: Subject: Undergraduate computational chemistry conference Date: Mon, 17 Mar 2003 15:15:08 -0500 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_021A_01C2EC97.FF5A25B0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1106 X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2800.1106 This is a multi-part message in MIME format. ------=_NextPart_000_021A_01C2EC97.FF5A25B0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable March 17, 2003 To Faculty with Research Interests in Computational Chemistry: We are pleased to announce the second national conference devoted solely to= undergraduate computational chemistry, to be held at Hamilton College in= Clinton, NY, from July 30 - August 1. This conference is a great= opportunity for undergraduates to learn about the breadth of research in= computational chemistry, particularly in interdisciplinary topics, and to= discuss their work with other undergraduate computational chemists as well= as some leaders in the field. For faculty, this conference will be an= opportunity to generate a network of computational chemists who work with= undergraduates, fostering collaboration and developing a sense of= community. We have assembled an excellent group of speakers, all of whom will be= available to speak with undergraduates about their work and on career= opportunities in the field of computational chemistry. Our confirmed= speakers are: Anne Chaka (National Institute of Standards and Technology) Ken Jordan (University of Pittsburgh) Kennie Merz (Pennsylvania State University) Jane Murray (University of New Orleans) Nita Sahai (University of Wisconsin - Madison) Carlos Simmerling (State University of New York at Stony Brook) Darrin York (University of Minnesota) The talks will be split between Thursday and Friday, with undergraduate= poster sessions taking place on one or both days. Details of the talks= (when available), as well as links to the speakers web sites, can be found= on our web site at http://mars.chem.hamilton.edu/conference. Registration is $200 per faculty member, $100 per faculty guest, and $100= per undergraduate, and includes: Two nights accommodation in recently-renovated college housing All meals, including a barbecue dinner on Wednesday, July 30 Social activities on Wednesday and Thursday nights. Costs for the conference are being kept low due to generous financial= assistance from Hamilton College and SGI. Registration materials are due= by June 6th, and the deadline for poster abstract submission is July 14th.= Undergraduates are strongly encouraged to submit posters. Additional= details about accommodations and poster submission, including registration= forms, can be found on the web site listed above. This conference is the second organized by the MERCURY high performance= computer center (Molecular Educational Research Consortium in= Undergraduate computational chemistRY), recently created by seven= undergraduate institutions with additional funding from NSF. The= conference is focused on undergraduates, and all interested faculty and= their undergraduates are invited to attend. Please contact our System= Manager, Jennifer Sturm (jsturm@hamilton.edu), if you would like more= information. If you know someone else who would be interested in this= conference, please distribute this information to the appropriate person. Sincerely, George C. Shields Carol Parish Hamilton College Hobart & William Smith Colleges Jeffery Greathouse Maria Gomez Martha Reynolds St. Lawrence University Vassar College Colgate University Marc Zimmer Ramona Taylor Connecticut College College of the Holy Cross =20 DOIT certifies this message free of known viruses. If a virus was removed the sender will be automatically notified. ------=_NextPart_000_021A_01C2EC97.FF5A25B0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
March 17, 2003

To Faculty with Research Interests in= Computational=20 Chemistry:

We are pleased to announce the second national conference= =20 devoted solely to undergraduate computational chemistry, to be held at= Hamilton=20 College in Clinton, NY, from July 30 - August 1.  This conference is a= =20 great opportunity for undergraduates to learn about the breadth of research= in=20 computational chemistry, particularly in interdisciplinary topics, and to=20 discuss their work with other undergraduate computational chemists as well= as=20 some leaders in the field.  For faculty, this conference will be an=20 opportunity to generate a network of computational chemists who work with=20 undergraduates, fostering collaboration and developing a sense of=20 community.

We have assembled an excellent group of speakers, all of= whom=20 will be available to speak with undergraduates about their work and on= career=20 opportunities in the field of computational chemistry.  Our confirmed= =20 speakers are:

Anne Chaka (National Institute of=20 Standards and Technology)
Ken Jordan (University of= Pittsburgh)
Kennie=20 Merz (Pennsylvania State University)
Jane Murray (University of New=20 Orleans)
Nita Sahai (University of Wisconsin - Madison)
Carlos= Simmerling=20 (State University of New York at Stony Brook)
Darrin York (University of= =20 Minnesota)

The talks will be split between Thursday and Friday, with= =20 undergraduate poster sessions taking place on one or both days. = Details of=20 the talks (when available), as well as links to the speakers web sites, can= be=20 found on our web site=20 at
http://mars.chem.hamilton.edu/conference.

Registration= is=20 $200 per faculty member, $100 per faculty guest, and $100 per= undergraduate, and=20 includes:
    Two nights accommodation in= recently-renovated=20 college housing
    All meals, including a barbecue= dinner on=20 Wednesday, July 30
    Social activities on Wednesday and= =20 Thursday nights.

Costs for the conference are being kept low due to= =20 generous financial assistance from Hamilton College and SGI. = Registration=20 materials are due by June 6th, and the deadline for poster abstract= submission=20 is July 14th.  Undergraduates are strongly encouraged to submit=20 posters.  Additional details about accommodations and poster= submission,=20 including registration forms, can be found on the web site listed=20 above.

This conference is the second organized by the MERCURY high=20 performance computer center (Molecular Educational=20 Research Consortium in Undergraduate computational=20 chemistRY), recently created by seven undergraduate institutions= with=20 additional funding from NSF.  The conference is focused on= undergraduates,=20 and all interested faculty and their undergraduates are invited to= attend. =20 Please contact our System Manager, Jennifer Sturm= (jsturm@hamilton.edu),=20 if you would like more information.  If you know someone else who= would be=20 interested in this conference, please distribute this information to the=20 appropriate person.

Sincerely,

George C.=20 Shields       &nbs= p;  Carol=20 Parish
Hamilton College   =20         Hobart= &=20 William Smith Colleges

Jeffery=20 Greathouse       &= nbsp;  Maria=20 Gomez     Martha=20 Reynolds
St. Lawrence University  Vassar=20 College  Colgate University

Marc=20 Zimmer  =20        =20         Ramona=20 Taylor
Connecticut=20 College         College=20 of the Holy=20 Cross

              =20 
DOIT certifies=
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------=_NextPart_000_021A_01C2EC97.FF5A25B0-- From chemistry-request@server.ccl.net Mon Mar 17 12:06:27 2003 Received: from alcor.rede.usc.es ([193.144.75.249]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h2HH6RP15402 for ; Mon, 17 Mar 2003 12:06:27 -0500 Received: from localhost (localhost [127.0.0.1]) by alcor.rede.usc.es (Postfix) with ESMTP id 7A81A49129; Mon, 17 Mar 2003 18:06:26 +0100 (CET) Received: from there (priv120.usc.es [193.144.74.118]) by alcor.rede.usc.es (Postfix) with SMTP id 6204749100; Mon, 17 Mar 2003 18:06:22 +0100 (CET) Content-Type: text/plain; charset="iso-8859-1" From: Antonio Fernandez Reply-To: qftramos@usc.es Organization: Universidad de Santiago de Compostela To: chemistry@ccl.net, MOLECULAR-DYNAMICS-NEWS@JISCMAIL.AC.UK Subject: NATO grant available Date: Mon, 17 Mar 2003 18:07:34 +0100 X-Mailer: KMail [version 1.3.1] MIME-Version: 1.0 Content-Transfer-Encoding: 8bit Message-Id: <20030317170622.6204749100@alcor.rede.usc.es> X-Virus-Scanned: YES (by USC) Open competition for a NATO grant, to work with the Chemical Reaction Dynamics group of the University of Santiago de Compostela, Spain. Some experience in the field of Reaction Dynamics is required. Conditions: To have the PhD. To be a citizen of one of the following countries: Albania, Armenia, Azerbaijan, Belarus, Bulgaria, Croatia, Slovakia, Slovenia, Estonia, Georgia, Kazakhstan, Kyrgyzstan, Latvia, Lithuania, Macedonia, Moldova, Romania, Russia, Tajikistan, Turkmenistan, Ukraine and Uzbekistan. Deadline: 19 April'03 Starting date: between Dec.'03 and Nov.'04. Duration: 3-9 months. Grant money: 1300 E/mnth, + 2500 - 5000 E for travel expenses(PhD finished after March 1998). Grant money: 1800 E/mnth, + 2500 - 5000 E for travel expenses(PhD finished before March 1998). Applicants who are interested should send the CV (listing their publications in the last five years) to the following e-mail address: qftramos@usc.es -- Antonio Fernndez Ramos Dpto. de Qumica Fsica Facultade de Qumica Universidade de Santiago de Compostela 15782 Santiago de Compostela, Spain -------------------------- E-mail:qftramos@usc.es Phone: (+34)981563100 Ext:14450 FAX:(+34)981595012 http://qfbaco.usc.es -------------------------- From chemistry-request@server.ccl.net Mon Mar 17 20:12:27 2003 Received: from sentinel.ucr.edu ([138.23.226.228]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h2I1CRP27149 for ; Mon, 17 Mar 2003 20:12:27 -0500 Received: from dopetec (dunn4470.ucr.edu [138.23.156.82]) by sentinel.ucr.edu (Mirapoint Messaging Server MOS 3.2.1-GA) with ESMTP id AJL07375 for ; Mon, 17 Mar 2003 17:12:26 -0800 (PST) Reply-To: From: "Donald Keidel" To: Subject: pka database for carboxylic acids Date: Mon, 17 Mar 2003 17:12:24 -0800 Organization: UCR Message-ID: <002e01c2eceb$6f3a0be0$529c178a@dopetec> MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_002F_01C2ECA8.6116CBE0" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook, Build 10.0.3416 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 Importance: Normal This is a multi-part message in MIME format. ------=_NextPart_000_002F_01C2ECA8.6116CBE0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Hello all, I have a list of about 81 compounds (carboxylic acids - benzoates and cinnamates) that I would like to find pka values for. I did a quick google search and found software and licenses you can buy, but nothing for free. So I am wondering if free databases exist and if not what is the best pay database? Thank you very much in advance for any help. Don ------------------------------------------------------------------------ --------------------------------------- Donald J. Keidel University of California, Riverside Department of Biochemistry and Molecular Biology Riverside, CA 92521 phone: (909) 787-5493 fax: (909) 787-4434 dopetec@dslextreme.com webpage: www.biochemistry.ucr.edu/gru/gradstudents/don_keidel/index.htm ------=_NextPart_000_002F_01C2ECA8.6116CBE0 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Hello all,

 

I have a list of about 81 compounds (carboxylic acids = – benzoates and cinnamates) that I would like to find pka values = for.  I did a quick google search and found software and licenses you can buy, but = nothing for free.  So I am wondering if free databases exist and if not = what is the best pay database?  Thank you very much in advance for any = help.

 

Don

 

------------------------------------------------------= ---------------------------------------------------------
Donald J. Keidel
University of California, Riverside
Department of Biochemistry and Molecular Biology
Riverside, CA = 92521
phone:  (909) 787-5493
fax:  (909) 787-4434
dopetec@dslextreme.com
webpage: www.biochemistry.ucr.edu/gru/gradstudents/don_keidel/index.htm<= /span>

 

 

------=_NextPart_000_002F_01C2ECA8.6116CBE0-- From chemistry-request@server.ccl.net Mon Mar 17 04:37:44 2003 Received: from web13509.mail.yahoo.com ([216.136.173.13]) by server.ccl.net (8.11.6/8.11.0) with SMTP id h2H9bhP00693 for ; Mon, 17 Mar 2003 04:37:44 -0500 Message-ID: <20030317093743.40286.qmail@web13509.mail.yahoo.com> Received: from [130.238.38.182] by web13509.mail.yahoo.com via HTTP; Mon, 17 Mar 2003 01:37:43 PST Date: Mon, 17 Mar 2003 01:37:43 -0800 (PST) From: Subject: Constraints in FLO To: CHEMISTRY@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear all, I was wondering how one defines a constraint file (.cns) in FLO. Thank you in advance. Sincerely, ===== Yogesh Sabnis, PhD Box 574, Avd Org. Farm. Kemi, BMC, Husargatan 3, Uppsala - 75123 Sweden __________________________________________________ Do you Yahoo!? Yahoo! Web Hosting - establish your business online http://webhosting.yahoo.com