From owner-chemistry@ccl.net Fri Mar 14 08:11:01 2008 From: "David Close closed##etsu.edu" To: CCL Subject: CCL:G: BABEL, Z-matrix, modredundant? Message-Id: <-36498-080314080917-5929-CmF2jIwuX2bb64/HLKUT0Q.:.server.ccl.net> X-Original-From: "David Close" Date: Fri, 14 Mar 2008 08:09:13 -0400 Sent to CCL by: "David Close" [closed]^[etsu.edu] I've just installed the new version of BABEL, and have noted that I can't get a z-matrix from the sleected outputs. My old version (DOS) was able to convert crysallographic coordinates directly into Gaussian z-matrix output. I have always used the z-matrix input to Gaussian jobs when I wanted to freeze some coordinates. But last week there was a discussion on this list on whether or not it is necessary to use a z-matrix if one wants to freeze coordinates using modredundant. I can't seem to find the response to this question. So my question is, if I can't make BABEL convert an output to a z-matrix, can I use the normal xyz coordinates and freeze a torsion angle with the Modredundant command? Regards, Dave Close. From owner-chemistry@ccl.net Fri Mar 14 09:02:00 2008 From: "Matthew Thompson matthew.thompson.:.nrl.navy.mil" To: CCL Subject: CCL: Elegantly Describing Molecules with a Certain Geometric Property Message-Id: <-36499-080314082457-13174-BwX1C9/Q7Yy+pDG1r51yYA*server.ccl.net> X-Original-From: Matthew Thompson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 14 Mar 2008 07:21:49 -0400 MIME-Version: 1.0 Sent to CCL by: Matthew Thompson [matthew.thompson#nrl.navy.mil] Folks, I'm hoping there is a group theory savant or someone on this list who can help me with a puzzle of mine. Namely, I'm trying to figure out the best or most concise way to describe a set of molecules, maybe, if possible, in group theoretical terms. The set I'm looking at is the set of all uni- and di-elemental molecules that have *one* representative bond length. Obvious examples are all XY and all X2 molecules; likewise, H2O, CH4, and SF6 also have one characteristic bond length. Thus, I've been wondering if there was some way to describe these molecules in a concise way with group theory. I can't say all Cnv and Dnh work since N2O kills that (needs rNN and rNO to describe). I can't say their point group must be Abelian because of Td and Oh (CH4 and SF6). I think you could couch it in Z-matrix terms by saying you only need one distance no matter the length of the Z-matrix (i.e., only one number in the third column), but that seems sort of inelegant. It seems like there must be some way to do this but I just can't figure it out. So, I thought I'd ask CCL and probably get an answer in an instant. Thanks for any help, Matt -- Matt Thompson, PhD Naval Research Laboratory 202-767-2160 From owner-chemistry@ccl.net Fri Mar 14 10:18:01 2008 From: "Reinaldo Pis Diez reinaldo.pisdiez-.-gmail.com" To: CCL Subject: CCL:G: BABEL, Z-matrix, modredundant? Message-Id: <-36500-080314095150-31068-ohYAECAtfznXIuhX6BOBhw##server.ccl.net> X-Original-From: "Reinaldo Pis Diez" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 14 Mar 2008 10:44:54 -0300 MIME-Version: 1.0 Sent to CCL by: "Reinaldo Pis Diez" [reinaldo.pisdiez|gmail.com] Dave, Try the Fenske-Hall z-matrix option for the output format (it is abbreviated fh). The resulting z-matrix is identical to the one used in gaussian. Regards, Reinaldo 2008/3/14, David Close closed##etsu.edu : > > Sent to CCL by: "David Close" [closed]^[etsu.edu] > I've just installed the new version of BABEL, and have noted that I can't get a z-matrix from the sleected outputs. My old version (DOS) was able to convert crysallographic coordinates directly into Gaussian z-matrix output. > I have always used the z-matrix input to Gaussian jobs when I wanted to freeze some coordinates. But last week there was a discussion on this list on whether or not it is necessary to use a z-matrix if one wants to freeze coordinates using modredundant. I can't seem to find the response to this question. > So my question is, if I can't make BABEL convert an output to a z-matrix, > can I use the normal xyz coordinates and freeze a torsion angle with the Modredundant command? > Regards, Dave Close.> > > From owner-chemistry@ccl.net Fri Mar 14 11:18:01 2008 From: "James Gary Prudhomme jprudhomme(0)healthtech.com" To: CCL Subject: CCL: Structure-Based Drug Design - Conference Early Bird Rate expires 4/11 Message-Id: <-36501-080314111520-22016-bLHr8ftGhfwSK+wGYgxfQQ*o*server.ccl.net> X-Original-From: "James Gary Prudhomme" Date: Fri, 14 Mar 2008 11:15:15 -0400 Sent to CCL by: "James Gary Prudhomme" [jprudhomme**healthtech.com] STRUCTURE-BASED DRUG DESIGN June 25-27, 2008 The World Trade Center, Boston, Massachusetts www.healthtech.com/sbd/overview.aspx Now in it's 8th year, this year's conference will provide new data on: * Structure-Based Modelling of GPCRs * Determination of Protein-Protein Interaction Sites * Computational-Based Protein Design * Hit and Lead Optimization * Accounting for Receptor Flexibility in Ligand Binding * Challenges of Docking and Screening * Experimental Approaches * Case Studies Early bird registration discounts expire on April 4, 2008. Registrations can be made by going to the above website or calling CHI at +1 781-972-5400. CALL FOR POSTERS: You are encouraged to showcase your research by displaying a poster on-site. Poster research will be included in the conference CD and you will save an additional $50 off your conference registration. From owner-chemistry@ccl.net Fri Mar 14 11:52:00 2008 From: "Dan Maftei dan.maftei]~[chem.uaic.ro" To: CCL Subject: CCL:G: BABEL, Z-matrix, modredundant? Message-Id: <-36502-080314113849-2240-Zth+j6hYDj9Szpw3PNEBUw..server.ccl.net> X-Original-From: Dan Maftei Content-Type: multipart/mixed; boundary="------------060304060602040108010903" Date: Fri, 14 Mar 2008 17:06:28 +0200 MIME-Version: 1.0 Sent to CCL by: Dan Maftei [dan.maftei%x%chem.uaic.ro] This is a multi-part message in MIME format. --------------060304060602040108010903 Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: 7bit The short answer is Yes. You may read the long answer here: http://www.gaussian.com/g_gv/gv3/modred.htm. The frozen coordinate (distance, angle, dihedral) should be added (after a blank line) at the end of your cartezian atomic definitions. To freeze, for example, the torsion angle between atoms 1,2,3 and 4 one sould add: D 1 2 3 4 F (D-meaning dihedral, F-meaning frozen) Consequently, the # route section must contain opt=modredundant or opt(modredundant,...). After initialization, in the "Initial Parameters" table, check for the "Frozen" word in log file (column labeled "Derivative Info."). David Close closed##etsu.edu wrote: > Sent to CCL by: "David Close" [closed]^[etsu.edu] > I've just installed the new version of BABEL, and have noted that I can't get a z-matrix from the sleected outputs. My old version (DOS) was able to convert crysallographic coordinates directly into Gaussian z-matrix output. > I have always used the z-matrix input to Gaussian jobs when I wanted to freeze some coordinates. But last week there was a discussion on this list on whether or not it is necessary to use a z-matrix if one wants to freeze coordinates using modredundant. I can't seem to find the response to this question. > So my question is, if I can't make BABEL convert an output to a z-matrix, > can I use the normal xyz coordinates and freeze a torsion angle with the Modredundant command? > Regards, Dave Close.> > > > --------------060304060602040108010903 Content-Type: text/x-vcard; charset=utf-8; name="dan.maftei.vcf" Content-Transfer-Encoding: base64 Content-Disposition: attachment; filename="dan.maftei.vcf" YmVnaW46dmNhcmQNCmZuOkRhbiBNYWZ0ZWkNCm46TWFmdGVpO0Rhbg0Kb3JnOiJBbGV4YW5k cnUgSW9hbiBDdXphIiBVbml2ZXJzaXR5O0RlcGFydG1lbnQgb2YgQ2hlbWlzdHJ5DQphZHI6 TnIuIDExOztCZC4gQ2Fyb2wgMSwgO0lhc2k7OzcwMDUwNjtSb21hbmlhDQplbWFpbDtpbnRl cm5ldDpkYW4ubWFmdGVpQGNoZW0udWFpYy5ybw0KdGl0bGU6RmFjdWx0eSBvZiBDaGVtaXN0 cnkNCnRlbDt3b3JrOis0MDIzMi0yMDEzMDcNCnRlbDtmYXg6KzQwMjMyLTIwMTMxMw0KdGVs O2NlbGw6KzQwNzQwLTI2MjIyNw0KeC1tb3ppbGxhLWh0bWw6RkFMU0UNCnVybDpodHRwOi8v d3d3LmNoZW0udWFpYy5yby9+ZGFubWFmdGVpDQp2ZXJzaW9uOjIuMQ0KZW5kOnZjYXJkDQoN Cg== --------------060304060602040108010903-- From owner-chemistry@ccl.net Fri Mar 14 13:51:01 2008 From: "Minhaj mmg016(0)gmail.com" To: CCL Subject: CCL:G: BABEL, Z-matrix, modredundant? Message-Id: <-36503-080314095241-31449-ixkCTrP3PoL0qHNzRisrCw() server.ccl.net> X-Original-From: Minhaj Content-Type: multipart/alternative; boundary="----=_Part_1017_2531641.1205498978189" Date: Fri, 14 Mar 2008 07:49:38 -0500 MIME-Version: 1.0 Sent to CCL by: Minhaj [mmg016(a)gmail.com] ------=_Part_1017_2531641.1205498978189 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline You can fix the atomic positions in gaussian jobs when when you use XYZ coordinates, but I dont think you can fix a torsion angle. On Fri, Mar 14, 2008 at 7:09 AM, David Close closed##etsu.edu < owner-chemistry(0)ccl.net> wrote: > > Sent to CCL by: "David Close" [closed]^[etsu.edu] > I've just installed the new version of BABEL, and have noted that I can't > get a z-matrix from the sleected outputs. My old version (DOS) was able to > convert crysallographic coordinates directly into Gaussian z-matrix output. > I have always used the z-matrix input to Gaussian jobs when I wanted to > freeze some coordinates. But last week there was a discussion on this list > on whether or not it is necessary to use a z-matrix if one wants to freeze > coordinates using modredundant. I can't seem to find the response to this > question. > So my question is, if I can't make BABEL convert an output to a z-matrix, > can I use the normal xyz coordinates and freeze a torsion angle with the > Modredundant command? > Regards, Dave Close.> > > ------=_Part_1017_2531641.1205498978189 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline You can fix the atomic positions in gaussian jobs when when you use XYZ coordinates, but I dont think you can fix a torsion angle.

On Fri, Mar 14, 2008 at 7:09 AM, David Close closed##etsu.edu <owner-chemistry(0)ccl.net> wrote:

Sent to CCL by: "David  Close" [closed]^[etsu.edu]
 I've just installed the new version of BABEL, and have noted that I can't get a z-matrix from the sleected outputs.  My old version (DOS) was able to convert crysallographic coordinates directly into Gaussian z-matrix output.
 I have always used the z-matrix input to Gaussian jobs when I wanted to freeze some coordinates.  But last week there was a discussion on this list on whether or not it is necessary to use a z-matrix if one wants to freeze coordinates using modredundant.  I can't seem to find the response to this question.
 So my question is, if I can't make BABEL convert an output to a z-matrix,
can I use the normal xyz coordinates and freeze a torsion angle with the Modredundant command?
 Regards, Dave Close.



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------=_Part_1017_2531641.1205498978189-- From owner-chemistry@ccl.net Fri Mar 14 14:26:00 2008 From: "Geoffrey Hutchison geoffh+]![pitt.edu" To: CCL Subject: CCL:G: BABEL, Z-matrix, modredundant? Message-Id: <-36504-080314113053-28659-zwkDwrlmTdzbO2VyndkGsA---server.ccl.net> X-Original-From: Geoffrey Hutchison Content-transfer-encoding: 7bit Content-type: text/plain; delsp=yes; format=flowed; charset=US-ASCII Date: Fri, 14 Mar 2008 09:48:32 -0400 MIME-version: 1.0 (Apple Message framework v919.2) Sent to CCL by: Geoffrey Hutchison [geoffh+_._pitt.edu] On Mar 14, 2008, at 8:09 AM, David Close closed##etsu.edu wrote: > I've just installed the new version of BABEL, and have noted that I > can't get a z-matrix from the sleected outputs. My old version > (DOS) was able to convert crysallographic coordinates directly into > Gaussian z-matrix output. File formats are added to Open Babel all the time. However, since Open Babel is a volunteer project, they also tend to be added when current developers need them, or someone contributes the code. In this case, I can say that the latest beta snapshots of Open Babel 2.2 contain Gaussian z-matrix output. This was requested by a colleague. Please give it a try -- source code is available: http://sourceforge.net/project/showfiles.php?group_id=40728&package_id=154019 Of course, Open Babel also has its own mailing lists, including places to suggest features and new file formats -- there's no need to clutter CCL.net. Contributions and suggestions are always welcome! http://openbabel.org/ Cheers, -Geoff From owner-chemistry@ccl.net Fri Mar 14 15:01:00 2008 From: "Boobalan Pachaiyappan boobalanp##gmail.com" To: CCL Subject: CCL: ROC curve Message-Id: <-36505-080311142641-17599-rkzwAY252jNvTmpHSalGBQ ~~ server.ccl.net> X-Original-From: "Boobalan Pachaiyappan" Date: Tue, 11 Mar 2008 14:26:37 -0400 Sent to CCL by: "Boobalan Pachaiyappan" [boobalanp**gmail.com] Hello All, I'm wondering whether there is any free software(s) for academic researchers to perform ROC curve analysis. Your response is highly appreciated. Boobalan (UIC) From owner-chemistry@ccl.net Fri Mar 14 15:36:00 2008 From: "N. Sukumar nagams-#-rpi.edu" To: CCL Subject: CCL: Elegantly Describing Molecules with a Certain Geometric Property Message-Id: <-36506-080314123223-19135-FeQQSPR+uYXItaQeoOIX6Q-x-server.ccl.net> X-Original-From: "N. Sukumar" Content-Disposition: inline Content-Transfer-Encoding: binary Content-Type: text/plain Date: Fri, 14 Mar 2008 11:31:32 -0400 MIME-Version: 1.0 Sent to CCL by: "N. Sukumar" [nagams..rpi.edu] I think you're describing symmetry with respect to the permutation group rather than a point group symmetry. The totally symmetric group you want is Sn where n is the index in XYn or Xn molecules. According to Wikipedia http://en.wikipedia.org/wiki/Permutation_group and http://en.wikipedia.org/wiki/Symmetric_group if M is any finite or infinite set, then the group of all permutations of M is written as Sym(M). N. Sukumar Associate Research Professor of Chemistry and Chemical Biology Center for Biotechnology and Interdisciplinary Studies Rensselaer Polytechnic Institute http://reccr.chem.rpi.edu/ ==============Original message text=============== On Fri, 14 Mar 2008 7:21:49 EDT "Matthew Thompson matthew.thompson.:.nrl.navy.mil" wrote: Sent to CCL by: Matthew Thompson [matthew.thompson#nrl.navy.mil] Folks, I'm hoping there is a group theory savant or someone on this list who can help me with a puzzle of mine. Namely, I'm trying to figure out the best or most concise way to describe a set of molecules, maybe, if possible, in group theoretical terms. The set I'm looking at is the set of all uni- and di-elemental molecules that have *one* representative bond length. Obvious examples are all XY and all X2 molecules; likewise, H2O, CH4, and SF6 also have one characteristic bond length. Thus, I've been wondering if there was some way to describe these molecules in a concise way with group theory. I can't say all Cnv and Dnh work since N2O kills that (needs rNN and rNO to describe). I can't say their point group must be Abelian because of Td and Oh (CH4 and SF6). I think you could couch it in Z-matrix terms by saying you only need one distance no matter the length of the Z-matrix (i.e., only one number in the third column), but that seems sort of inelegant. It seems like there must be some way to do this but I just can't figure it out. So, I thought I'd ask CCL and probably get an answer in an instant. Thanks for any help, Matt -- Matt Thompson, PhD Naval Research Laboratory 202-767-2160http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt===========End of original message text=========== From owner-chemistry@ccl.net Fri Mar 14 16:11:01 2008 From: "Carlos Simmerling carlos.simmerling|a|gmail.com" To: CCL Subject: CCL: Space still available in ACS Emerging Technology $1000 competition Message-Id: <-36507-080314153458-25978-WSzWhcrlkseIgu0M8TB9VQ*_*server.ccl.net> X-Original-From: "Carlos Simmerling" Date: Fri, 14 Mar 2008 15:34:55 -0400 Sent to CCL by: "Carlos Simmerling" [carlos.simmerling!=!gmail.com] Space is still available in this symposium! please submit your abstracts before the March 17th OASYS deadline. We encourage people to enter any new technology related to computational chemistry. We also welcome work describing development of new methods or significant modifications to existing methods, or any other developments that will facilitate research in the computational chemistry community. $1,000 prize to be awarded at the ACS national meeting, Philadelphia, PA. The Computers in Chemistry Division (COMP) of the ACS will hold the annual Symposium on Emerging Technologies in Computational Chemistry at the American Chemical Society National Meeting, Philadelphia, PA, Aug. 17-21 2008. The objective of the symposium is to stimulate, reward, and publicize methodological advances in computational chemistry. The talks will be evaluated at the meeting by a panel of experts on the quality of the presentation, and the impact that the research will have on the future of computational chemistry and allied sciences. The symposium is ideal for presenting your latest and best research on new techniques, applications and software development. Schrodinger, Inc., sponsors a $1,000 prize for the best talk at the symposium. All are invited to participate. To participate, it is necessary to submit a regular short ACS abstract via http://oasys.acs.org/ . It is also necessary to also email a longer (~1000-word) abstract to the organizer. The talks must be original and not be repeats of talks at other ACS symposia. The long abstracts will be evaluated, and those individuals selected for an oral presentation at the symposium will be notified. Applications for the Emerging Technologies Symposium that cannot be accepted will be rescheduled in one of the other COMP sessions at the meeting. Long abstracts must be sent by e-mail to carlos.simmerling-at-gmail.com Please use a subject of "ACS Emerging Tech Abstract". The short abstract must be submitted to OASYS by the normal deadline of March 17, 2008. More information on awards offered by the ACS COMP division can be found on the web site at http://membership.acs.org/c/Comp/awards.html Carlos Simmerling Chair, ACS COMP Division Awards Committee Professor, Department of Chemistry Stony Brook University Stony Brook, NY 11794-3400 631-632-1336 From owner-chemistry@ccl.net Fri Mar 14 16:45:00 2008 From: "Michel PETITJEAN michel.petitjean%%cea.fr" To: CCL Subject: CCL: RE : Elegantly Describing Molecules with a Certain Geometric Property Message-Id: <-36508-080314121427-7794-yrRxjbvJtcRwTJeHponNoQ|server.ccl.net> X-Original-From: "Michel PETITJEAN" Content-class: urn:content-classes:message Content-Type: multipart/mixed; boundary="----_=_NextPart_001_01C885E3.F1FD2E11" Date: Fri, 14 Mar 2008 15:59:04 +0100 MIME-Version: 1.0 Sent to CCL by: "Michel PETITJEAN" [michel.petitjean~~cea.fr] This is a multi-part message in MIME format. ------_=_NextPart_001_01C885E3.F1FD2E11 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Do you mean: given the point group symmetry class and the representative = bond length then you would be able to generate the cartesian coordinates, up to a = direct isometry ? It seems to me that sulphur rings (Sn) have a representative bond length although torsonial angles may vary. May be you could refine the definition of the class of molecules that you are considering. Best regards, Michel Petitjean, DSV/iBiTec-S/SB2SM (CNRS URA 2096) CEA Saclay, bat. 528 91191 Gif-sur-Yvette Cedex Phone: +33(0)1 6908 4006 / Fax: +33(0)1 6908 4007 E-mail: michel.petitjean[A]cea.fr http://petitjeanmichel.free.fr/itoweb.petitjean.html -------- Message d'origine-------- De: Matthew Thompson matthew.thompson.:.nrl.navy.mil = [mailto:owner-chemistry[A]ccl.net] Date: ven. 14/03/2008 12:21 =C0: Michel PETITJEAN Objet : CCL: Elegantly Describing Molecules with a Certain Geometric = Property =20 Sent to CCL by: Matthew Thompson [matthew.thompson#nrl.navy.mil] Folks, I'm hoping there is a group theory savant or someone on this list = who can help me with a puzzle of mine. Namely, I'm trying to figure out = the best or most concise way to describe a set of molecules, maybe, if=20 possible, in group theoretical terms. The set I'm looking at is the set of all uni- and di-elemental molecules = that have *one* representative bond length. Obvious examples are all XY = and all X2 molecules; likewise, H2O, CH4, and SF6 also have one=20 characteristic bond length. Thus, I've been wondering if there was some way to describe these=20 molecules in a concise way with group theory. I can't say all Cnv and=20 Dnh work since N2O kills that (needs rNN and rNO to describe). I can't = say their point group must be Abelian because of Td and Oh (CH4 and = SF6). I think you could couch it in Z-matrix terms by saying you only need one = distance no matter the length of the Z-matrix (i.e., only one number in=20 the third column), but that seems sort of inelegant. It seems like=20 there must be some way to do this but I just can't figure it out. So, I = thought I'd ask CCL and probably get an answer in an instant. Thanks for any help, Matt --=20 Matt Thompson, PhD Naval Research Laboratory 202-767-2160 -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20Search Messages: http://www.ccl.net/htdig (login: ccl, Password: = search)http://www.ccl.net/spammers.txt------_=_NextPart_001_01C885E3.F1FD2E11-- From owner-chemistry@ccl.net Fri Mar 14 17:20:01 2008 From: "Iain Wallace iain.m.wallace=-=gmail.com" To: CCL Subject: CCL: SAR software Message-Id: <-36509-080314165437-6218-u2nYegaYdw6e5JTUWQsuKA]=[server.ccl.net> X-Original-From: "Iain Wallace" Content-Type: multipart/alternative; boundary="----=_Part_1518_32613090.1205524686685" Date: Fri, 14 Mar 2008 15:58:06 -0400 MIME-Version: 1.0 Sent to CCL by: "Iain Wallace" [iain.m.wallace=gmail.com] ------=_Part_1518_32613090.1205524686685 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi all, Just wondering if anybody could recommend any (free/trialware) software for viewing sets of compounds when generating Structure Activity Relationships. Is there an automatic way of viewing each molecule with a core structure and R groups? (I know Pipeline pilot has an option for this, but I won't have access to it for the next week or so) Thanks :) Iain ------=_Part_1518_32613090.1205524686685 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi all,

Just wondering if anybody could recommend any (free/trialware) software for viewing sets of compounds when generating Structure Activity Relationships.
Is there an automatic way of viewing each molecule with a core structure and R groups? (I know Pipeline pilot has an option for this, but I won't have access to it for the next week or so)

Thanks :)

Iain

------=_Part_1518_32613090.1205524686685-- From owner-chemistry@ccl.net Fri Mar 14 17:56:01 2008 From: "Jana Precechtelova janap(!)ncbr.chemi.muni.cz" To: CCL Subject: CCL:G: mpshift with COSMO in Turbomole? Message-Id: <-36510-080314170514-16273-5uyWPV54/ggZpcqh5V1YNA : server.ccl.net> X-Original-From: Jana Precechtelova Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Fri, 14 Mar 2008 21:01:12 +0100 (MET) MIME-Version: 1.0 Sent to CCL by: Jana Precechtelova [janap!A!ncbr.chemi.muni.cz] Hi CCLers, Does anybody happen to know if it is possible to run calculations of NMR chemical shifts in the presence of COSMO solvent in Turbomole? That is - are GIAO / COSMO coupling terms implemented in Turbomole? I know it's available in g03 but g03 is rather slow for my purpose ... Thanks a lot Regards, Jana ============================================================= Jana Precechtelova ------------------------------------------------------------- NMR Laboratory National Centre for Biomolecular Research (NCBR) Faculty of Science, Masaryk University Kamenice 3, 625 00 Brno, Czech Republic ============================================================= email: janap]|[ncbr.chemi.muni.cz =============================================================