From owner-chemistry@ccl.net Mon Nov 13 02:46:01 2006 From: "Mateusz Witkowski big_mateo*_*inbox.com" To: CCL Subject: CCL: Interaction energy of the trimer Message-Id: <-33008-061112181152-32187-cg0oOfyBIXnAFaMkwAzoQA**server.ccl.net> X-Original-From: Mateusz Witkowski Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=US-ASCII Date: Sun, 12 Nov 2006 14:06:09 -0800 Mime-Version: 1.0 Sent to CCL by: Mateusz Witkowski [big_mateo(~)inbox.com] Dear CCLers, Can anyone of you suggest the way of calculating the interaction energy between two molecules that is assisted by the third one? I would like to assess the effect of an additional water molecule or ion on the interaction energy. I'm aware of the following scheme: Eabc = Eab + Eac + Ebc + E3 (the sum of pairwise contributions + three-body term), but dont't exactly know how to calculate E3. Is there any straightforward way of calculating this energy? What about the counterpoise method? I will appreciate your comments. Thanks, Mateo From owner-chemistry@ccl.net Mon Nov 13 07:45:00 2006 From: "Lassen, Dirck dlassen,+,tripos.com" To: CCL Subject: CCL: difference between molecular modelling and molecular simulation Message-Id: <-33009-061113061341-20892-zJXZZYML/P27CJnjavTKag]_[server.ccl.net> X-Original-From: "Lassen, Dirck" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 13 Nov 2006 04:26:33 -0600 MIME-Version: 1.0 Sent to CCL by: "Lassen, Dirck" [dlassen-$-tripos.com] Hi, The difference between "Molecular Modeling" and "Molecular Simulation" is really a semantic problem. Both are collective terms referring to computational methods for modeling molecular properties and behavior. After working for a software vendor in this industry for 13 years, it is my experience that people use these terms interchangeably. You may find the definition for "Molecular Modeling" in Wikipedia enlightening though: http://en.wikipedia.org/wiki/Molecular_modeling Regards, Dirck _______________________________________________ Dr. Dirck Lassen Sr. Director * Scientific Marketing _______________________________________________ Tripos GmbH Martin-Kollar-Straße 17 * D-81829 München * Germany Tel: +49-89-451030-0 * Fax: +49-89-451030-30 Email: dlassen!^!tripos.com * Web: http://www.tripos.com/ _______________________________________________________ This electronic message transmission contains information from Tripos which may be confidential and proprietary to Tripos or a Tripos customer. The information is intended for the use of the addressee named above. If you are not the addressee be aware that any disclosure, copying, distribution or use of the contents of this electronic message is prohibited. -----Original Message----- > From: owner-chemistry!^!ccl.net [mailto:owner-chemistry!^!ccl.net] Sent: Friday, November 10, 2006 6:32 PM To: Lassen, Dirck Subject: CCL: difference between molecular modelling and molecular simulation Sent to CCL by: "srinivas raju g" [raju.g.srinivas,gmail.com] hi, i have just finished my Masters in chemistry and wish to take up computational chem. for research. i need little clarification in this regard. can someone explain the difference ( if any) between "molecular modelling" and "molecular simulation" . as far as i know "molecular simulation" is generally associated with liquids and gases but "molecular modelling" is associated with proteins organic molecules etc. can anyone explain their differences ( in terms of what one does during research in these areas). how are these two different in terms of application to industry? For example, is molecular dynamics/simulation applicable to drug design? regards, srinivas raju.ghttp://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 Nov 13 09:00:01 2006 From: "John McKelvey jmmckel]=[attglobal.net" To: CCL Subject: CCL: QEMU Message-Id: <-33010-061113080555-10543-8Jz2o11fcA2XMacrf8hzYg-.-server.ccl.net> X-Original-From: John McKelvey Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 13 Nov 2006 08:00:13 -0500 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel]|[attglobal.net] Hello.. Has anyone have experience with QEMU, an open source version of VMware? Thanks! John McKelvey From owner-chemistry@ccl.net Mon Nov 13 09:55:00 2006 From: "Jeff Hammond jhammond(a)uchicago.edu" To: CCL Subject: CCL: Interaction energy of the trimer Message-Id: <-33011-061113095049-29057-QWK3VOPT87CDVAjjVg7Yjg=-=server.ccl.net> X-Original-From: Jeff Hammond Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 13 Nov 2006 07:27:45 -0600 MIME-Version: 1.0 Sent to CCL by: Jeff Hammond [jhammond###uchicago.edu] > Can anyone of you suggest the way of calculating the interaction energy between two molecules that is assisted by the third one? I would like to assess the effect of an additional water molecule or ion on the interaction energy. How big is your system? How big is your computer? What is the desired accuracy? > I'm aware of the following scheme: Eabc = Eab + Eac + Ebc + E3 (the sum of pairwise contributions + three-body term), but don't exactly know how to calculate E3. From Mohan & Anderson JCP 92, 6971 (1990): monomer E = E1 dimer E = 2*E1 + dE2 trimer E = 3*E1 + 3dE2 + dE3 By simple algebra: dE2 = E(dimer) - 2*E(monomer) dE3 = E(trimer) - 3*E(dimer) + 3*E(monomer) > Is there any straightforward way of calculating this energy? Yes, calculate E(monomer), E(dimer) and E (trimer) and do the math. For n=1 there is only one geometry, but for n>1 you'll have to find the global minimum. > What about the counterpoise method? "State of the Art in Counterpoise Theory" Chemical Reviews 94, 1873 (1994). In order to get dE3 accurately, you'll have to make sure BSSE << dE3 or hit a Pauling point with your method. Jeff From owner-chemistry@ccl.net Mon Nov 13 10:29:01 2006 From: "Arturo Robertazzi robertaz],[sissa.it" To: CCL Subject: CCL: intra-molecular H-Bonds Message-Id: <-33012-061113100349-8702-WJyp07eESrReU0/9qS5pmg : server.ccl.net> X-Original-From: Arturo Robertazzi Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Mon, 13 Nov 2006 16:03:45 +0100 (CET) MIME-Version: 1.0 Sent to CCL by: Arturo Robertazzi [robertaz_._sissa.it] Dear all, I am currently working on the hydrolysis of some ruthenium complexes. In one of the steps, I see the formation of a very strong intra-molecular OH...O hydrogen bond. H...O distance is 1.8A and OHO angle 155 degrees. Also, The Atoms in Molecules analysis (along with other data) would indicate that the energy is roughly 6-8 kcal/mol in solution (estimated with the PCM model). My questions are the following: 1) do you think this H-Bond could survive (weaken or even strengthen) in solution as it would interact with a large number of external water molecules? 2) Can you indicate any paper/review on the topic? Thank you very much, Arturo Robertazzi -- Dr. Arturo Robertazzi INFM Democritos Center and International School for Advanced Studies (SISSA/ISAS) via Beirut 2-4 Trieste, 34014 Italy e-mail: robertaz*sissa.it phone: 040-3787-571 Home-Page: www.arturorobertazzi.blogspot.com From owner-chemistry@ccl.net Mon Nov 13 11:04:00 2006 From: "Igor Filippov Contr igorf%%helix.nih.gov" To: CCL Subject: CCL: QEMU Message-Id: <-33013-061113100040-6072-oa2vGKIodCz/FWPdZTx7Xw(!)server.ccl.net> X-Original-From: "Igor Filippov [Contr]" Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Mon, 13 Nov 2006 10:00:28 -0500 Mime-Version: 1.0 Sent to CCL by: "Igor Filippov [Contr]" [igorf#%#helix.nih.gov] I have, though it's news to me that qemu is "an open source version of VMware". Looking through their website I find no mention of the fact - I have an inkling it will be news to both QEMU developers and VMware. Igor On Mon, 2006-11-13 at 09:05, John McKelvey jmmckel]=[attglobal.net wrote: > Sent to CCL by: John McKelvey [jmmckel]|[attglobal.net] > Hello.. > > Has anyone have experience with QEMU, an open source version of VMware? > > Thanks! > > John McKelvey From owner-chemistry@ccl.net Mon Nov 13 12:21:01 2006 From: "Georgi V. Pachov georgi.pachov###eml-r.villa-bosch.de" To: CCL Subject: CCL: Biological Diffusion and Brownian Dynamics Brainstorm (BDBDB) Message-Id: <-33014-061113074907-22354-7f10ZblEHwpmmBHIzImROA*o*server.ccl.net> X-Original-From: "Georgi V. Pachov" Date: Mon, 13 Nov 2006 07:49:06 -0500 Sent to CCL by: "Georgi V. Pachov" [georgi.pachov=eml-r.villa-bosch.de] You are cordially invited to, The Biological Diffusion and Brownian Dynamics Brainstorm. The Villa Bosch, Heidelberg, Germany. 26th to 29th March 2007 The purpose of the meeting is to discuss the state of the art in Brownian Dynamics simulations of biological macromolecules and related technologies. The aim is bring together leaders in the field and younger scientists, to discuss informally how to push the boundaries of these technologies. Participants will include theoreticians and experimentalists. The meeting is spurred by recent advances in experimental methodology that characterize diffusive processes in vivo and in vitro, and data on processes such as macromolecular crowding. These provide new opportunities and challenges for the simulation of biological diffusion processes. The first day of the meeting will be devoted to introductory lectures on essential theoretical aspects and tutorials and demonstrations of simulation software. On the subsequent three days there will be talks about current research, discussions on critical issues, and poster sessions. Topics to be covered will include coarse-graining strategies, multiscale modeling, hydrodynamic interactions, hydrophobic interactions, experimental measurement of diffusional properties and the like. We encourage participants to give a talk, present a poster or a software demonstration. Further information and registration can be found on our website: http://projects.villa-bosch.de/mcm/BDBDB/ The deadline for registration and submitting abstracts is February 19, 2007. The BDBDB organizers look forward to welcoming you in Heidelberg. Mark Twain: "One thinks Heidelberg by day--with its surroundings-- is the last possibility of the beautiful; but when he sees Heidelberg by night, a fallen Milky Way, with that glittering railway constellation pinned to the border, he requires time to consider upon the verdict.". From 'A Tramp Abroad'. http://twain.thefreelibrary.com/Tramp-Abroad/0-2 Organizers: EML Research gGmbH Anna Feldman-Salit Georgi V. Pachov Domantas Motiejunas Peter J. Winn Razif Gabdoulline Rebecca C. Wade From owner-chemistry@ccl.net Mon Nov 13 12:56:01 2006 From: "Roy E. Bruns bruns::iqm.unicamp.br" To: CCL Subject: CCL:G: Infra Red Absorbancies Message-Id: <-33015-061113091156-19460-Jw17QOU1RiSfNmdS5aG23w+*+server.ccl.net> X-Original-From: "Roy E. Bruns" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Mon, 13 Nov 2006 11:15:15 -0200 MIME-Version: 1.0 Sent to CCL by: "Roy E. Bruns" [bruns**iqm.unicamp.br] Jennifer, Gaussian 98 calculates the intensities from the dipole moment derivatives. I suggest reading: J. Overend in Infra-red Spectroscopy and Molecular Structure, M. Davies, ed. Elsevier,1963 for a discussion of the experiemtnal measurement of infrared intensities and the basic theory involved in reducing intensities to molecular parameters. Also for the relations of intensities to atomic charges, R. L. A. Haiduke, R. E. Bruns An atomic charge-charge flux-dipole flux atom-in-moleculedecomposition for molecular dipole moment derivatives and infrared intensities, J. Phys. Chem. A 2005, 109, 2680-2688. I wish you success in your work. Roy Bruns Jennifer Clare Brookes ucapjcb]^[ucl.ac.uk wrote: >Sent to CCL by: "Jennifer Clare Brookes" [ucapjcb#ucl.ac.uk] > >Hi, I am using Gaussian 03 to calculate the vibrational frequencies of small molecules and would like to understand how the program calculates the infra-red intensities. I find the values in kmmol-1 can differ by factors of 10 when method and basis set is changed. The relative values make sense and agree with experiment but I would like to know exactly how the absolute numbers are found. As I understand it the values given are based on the derivative of dipole moment with respect to displacement squared, but how is this found? ie are partial charges used and how are these calculated (mulliken?). Thanks, any help is much appreciated.> > > > >. > > > From owner-chemistry@ccl.net Mon Nov 13 13:31:01 2006 From: "John McKelvey jmmckel[#]attglobal.net" To: CCL Subject: CCL: QEMU Message-Id: <-33016-061113115944-30273-qH/fEtcguGbk5YqyfhQIQg-$-server.ccl.net> X-Original-From: John McKelvey Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 13 Nov 2006 11:54:02 -0500 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel!^!attglobal.net] My apologies if I was too loose in my statement.. Perhaps I should have referred to QEMU is an open source code for allowing multiple OS's to be run on a given machine in a fashion similar to VMware.. For those who might have tried it I would appreciate having your opinions as to ease of use, application code execution relative speeds, etc. Many thanks, John McKelvey Igor Filippov Contr igorf%%helix.nih.gov wrote: >Sent to CCL by: "Igor Filippov [Contr]" [igorf#%#helix.nih.gov] >I have, though it's news to me that qemu is "an open source version of >VMware". Looking through their website I find no mention of the fact - I >have an inkling it will be news to both QEMU developers and VMware. > >Igor > >On Mon, 2006-11-13 at 09:05, John McKelvey jmmckel]=[attglobal.net >wrote: > > >>Sent to CCL by: John McKelvey [jmmckel]|[attglobal.net] >>Hello.. >> >>Has anyone have experience with QEMU, an open source version of VMware? >> >>Thanks! >> >>John McKelvey> > > > > > > From owner-chemistry@ccl.net Mon Nov 13 15:26:00 2006 From: "Pedro Salvador pedro.salvador-$-udg.es" To: CCL Subject: CCL: Interaction energy of the trimer Message-Id: <-33017-061113100700-9067-QO7nW/TN2E2pZaIukKysoQ|-|server.ccl.net> X-Original-From: Pedro Salvador Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 13 Nov 2006 13:09:56 +0100 MIME-Version: 1.0 Sent to CCL by: Pedro Salvador [pedro.salvador:+:udg.es] Hi, Mateusz Witkowski big_mateo*_*inbox.com wrote: >Sent to CCL by: Mateusz Witkowski [big_mateo(~)inbox.com] >Dear CCLers, > >I'm aware of the following scheme: Eabc = Eab + Eac + Ebc + E3 (the sum of pairwise contributions + three-body term), but dont't exactly know how to calculate E3. > > Be careful. You'd better write Delta(Eabc) = Delta(Eab) + Delta(Eac) + Delta(Ebc) + E3, where all "delta" quantities refer to interaction energies; that is, Delta(Eabc) = Eabc - Ea -Eb -Ec or Delta(Eab) = Eab - Ea -Eb. Then, you can easily write E3 in terms of the energy of the trimer, dimers and monomers (in fact, E3 = Eabc - Eab -Eac -Ebc +Ea +Eb +Ec) >Is there any straightforward way of calculating this energy? What about the counterpoise method? > > In priniciple, if you use the whole basis for all 7 calculations above you will get a good estimate of the BSSE-free three-body term. Simply start from the geometry of the trimer and set to "ghost" all atoms except those of the subsystem you are calculating each time. There is another hierarchical approach for counterpoise that is more involved and requieres more extra calculations. I'd suggest to use the simpler one unless you're interested in seeing how the third fragment affects the BSSE extent of the other two. Hope it helps , Pedro >I will appreciate your comments. >Thanks, >Mateo> > > > > From owner-chemistry@ccl.net Mon Nov 13 16:24:00 2006 From: "errol lewars elewars*_*trentu.ca" To: CCL Subject: CCL: Interaction energy of the trimer Message-Id: <-33018-061113102222-15661-KHIFoPfBwp2c13Y7XL4TnA]|[server.ccl.net> X-Original-From: errol lewars Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; format=flowed Date: Mon, 13 Nov 2006 10:22:31 -0500 MIME-Version: 1.0 Sent to CCL by: errol lewars [elewars|*|trentu.ca] 2006 Nov 13 You may wish to look at this paper on the C2H4...H2O...C2H4 H-bonded ternary complex: M G K Thompson, E G Lewars, J M Parnis, J Phys Chem, 2005, 109(42), 9499. E. Lewars ====== Mateusz Witkowski big_mateo*_*inbox.com wrote: >Sent to CCL by: Mateusz Witkowski [big_mateo(~)inbox.com] >Dear CCLers, > >Can anyone of you suggest the way of calculating the interaction energy between two molecules that is assisted by the third one? I would like to assess the effect of an additional water molecule or ion on the interaction energy. > >I'm aware of the following scheme: Eabc = Eab + Eac + Ebc + E3 (the sum of pairwise contributions + three-body term), but dont't exactly know how to calculate E3. >Is there any straightforward way of calculating this energy? What about the counterpoise method? > >I will appreciate your comments. >Thanks, >Mateo> > > > > From owner-chemistry@ccl.net Mon Nov 13 16:58:01 2006 From: "Jerome Kieffer jerome.Kieffer-#-terre-adelie.org" To: CCL Subject: CCL: QEMU Message-Id: <-33019-061113155039-2995-SZDGs3U9aAzJvi84g0qBkQ()server.ccl.net> X-Original-From: Jerome Kieffer Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-15 Date: Mon, 13 Nov 2006 20:56:36 +0100 Mime-Version: 1.0 Sent to CCL by: Jerome Kieffer [jerome.Kieffer:_:terre-adelie.org] On Mon, 13 Nov 2006 13:35:19 -0500 "John McKelvey jmmckel[#]attglobal.net" wrote: > Sent to CCL by: John McKelvey [jmmckel!^!attglobal.net] > My apologies if I was too loose in my statement.. Perhaps I should have > referred to QEMU is an open source code for allowing multiple OS's to be > run on a given machine in a fashion similar to VMware. Qemu is not the same fashion as VMWare as it does the CPU emulation (ie very slow but can run x86 code on ppc). Well it is possible to accelerate it using a kqemu patched linux kernel but this works only for emulating x86 code on x86 computers. The speed is almost the same as vmware with acceleration. > For those who > might have tried it I would appreciate having your opinions as to ease > of use, application code execution relative speeds, etc. VMware (free version) is rather fast as long as you are not doing I/O (disk access). The fastest should be Xen but needs the latest CPU including vitualization to run an unmodified OS. I never tested Xen up to now. Regards -- Jérôme KIEFFER : http://www.terre-adelie.org From owner-chemistry@ccl.net Mon Nov 13 17:33:01 2006 From: "Scott Dixon scott(-)daylight.com" To: CCL Subject: CCL: QEMU Message-Id: <-33020-061113124859-22790-VRt7CYWKD936Sa29ycPsjA-.-server.ccl.net> X-Original-From: Scott Dixon Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Date: Mon, 13 Nov 2006 08:56:13 -0800 Mime-Version: 1.0 (Apple Message framework v752.2) Sent to CCL by: Scott Dixon [scott!^!daylight.com] Hi, John- It is my impression that QEMU is an x86 emulator while VMWare is a virtualization system (it enables more than one OS to run on the native architecture at the same time). So I don't think they do exactly the same things. If you want to run virtual machines on x86 machines then VMWare recently made some of their Linux and Windows products free to use. Scott On Nov 13, 2006, at 6:04 AM, John McKelvey jmmckel]=[attglobal.net wrote: > Sent to CCL by: John McKelvey [jmmckel]|[attglobal.net] > Hello.. > > Has anyone have experience with QEMU, an open source version of > VMware? > > Thanks! > > John McKelvey > > > From owner-chemistry@ccl.net Mon Nov 13 18:08:01 2006 From: "Igor Filippov Contr igorf[*]helix.nih.gov" To: CCL Subject: CCL: QEMU Message-Id: <-33021-061113171518-11436-sXSWC3dbpvxYvVTv4UH7+A ~ server.ccl.net> X-Original-From: "Igor Filippov [Contr]" Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Mon, 13 Nov 2006 15:43:23 -0500 Mime-Version: 1.0 Sent to CCL by: "Igor Filippov [Contr]" [igorf%a%helix.nih.gov] It's fairly easy to set it up on i386 or x86_64 architecture to emulate the same type of processor, though I wasn't able to create a PPC emulation. You would definitely want to have kqemu kernel module - the speed up is significant. I have run windows XP in QEMU virtual environment under linux FC3 - it is fine for running Office, or even winamp, but you're unlikely to use it for watching videos. I haven't tried it for computationally-intensive modeling software, I think it will be quite doable, but I didn't see the need. Here are my notes that I wrote up for myself - this is only in addition to the documentation that comes with QEMU - To create Windows XP installation in QEMU: Edit `/etc/udev/permissions.d/50-udev.permissions' and add: # kqemu kqemu:root:root:0666 /sbin/modprobe kqemu major=0 # this loads kqemu kernel module - make sure your kernel version matches exactly to kqemu kernel version ! qemu-img create qemu-xp.img 10G # create a file that will act as a virtual partition for your XP installation, # 10 Gb was enough for me qemu-system-x86_64 -boot d -cdrom xp.iso -hda qemu-xp.img -m 512 -localtime # This installs XP into the virtual partition you've created # I had an ISO file of XP installation disk in xp.iso qemu-system-x86_64 -cdrom /dev/cdrom -hda qemu-xp.img -m 512 -soundhw all -localtime # this boots the installed virtual environment, it will have access to CDROM drive, # 512 Mb of RAM, sound card and it will set the clock equal to the system clock. Hope this helps, Igor On Mon, 2006-11-13 at 13:37 -0500, John McKelvey jmmckel[#]attglobal.net wrote: > Sent to CCL by: John McKelvey [jmmckel!^!attglobal.net] > My apologies if I was too loose in my statement.. Perhaps I should have > referred to QEMU is an open source code for allowing multiple OS's to be > run on a given machine in a fashion similar to VMware.. For those who > might have tried it I would appreciate having your opinions as to ease > of use, application code execution relative speeds, etc. > > Many thanks, > > John McKelvey > > Igor Filippov Contr igorf%%helix.nih.gov wrote: > > >Sent to CCL by: "Igor Filippov [Contr]" [igorf#%#helix.nih.gov] > >I have, though it's news to me that qemu is "an open source version of > >VMware". Looking through their website I find no mention of the fact - I > >have an inkling it will be news to both QEMU developers and VMware. > > > >Igor > > > >On Mon, 2006-11-13 at 09:05, John McKelvey jmmckel]=[attglobal.net > >wrote: > > > > > >>Sent to CCL by: John McKelvey [jmmckel]|[attglobal.net] > >>Hello.. > >> > >>Has anyone have experience with QEMU, an open source version of VMware? > >> > >>Thanks! > >> > >>John McKelvey From owner-chemistry@ccl.net Mon Nov 13 21:02:00 2006 From: "Nuno A. G. Bandeira nuno.bandeira|ist.utl.pt" To: CCL Subject: CCL:G: NICS_pizz calculation Message-Id: <-33022-061113104934-2377-fNepvFDDrYlCO3lYNImSxg_._server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 11 Nov 2006 19:45:04 +0000 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira]![ist.utl.pt] Caio Lima Firme cfirme..iq.ufrj.br wrote: > Sent to CCL by: "Caio Lima Firme" [cfirme*|*iq.ufrj.br] > Hi CCLers. I would be quite grateful if someone could help me through NICS_pizz. How can I calculate NICS_pizz values for benzene-like compounds? Any tip will be welcome. > You must use either G03/NBO5.G or G98/NBO5.0 (dissected CMO-NICS) or the EPR module in ADF (dissected MO-NICS). I suppose you are aware how the calculation is made. -- Nuno A. G. Bandeira, AMRSC Graduate researcher and molecular sculptor Inorganic and Theoretical Chemistry Group, Faculty of Science University of Lisbon - C8 building, Campo Grande, 1749-016 Lisbon,Portugal http://cqb.fc.ul.pt/intheochem/nuno.html Doctoral student (a) IST,Lisbon --