From owner-chemistry@ccl.net Thu Nov 4 02:58:01 2010 From: "Gkourmpis, Thomas Thomas.Gkourmpis::borealisgroup.com" To: CCL Subject: CCL: Potential energy scan and Transition state Message-Id: <-43067-101104025613-12829-nQ4x/dPAAMz9i77JT9yEYw!A!server.ccl.net> X-Original-From: "Gkourmpis, Thomas" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 4 Nov 2010 07:56:00 +0100 MIME-Version: 1.0 Sent to CCL by: "Gkourmpis, Thomas" [Thomas.Gkourmpis!=!borealisgroup.com] Henry Hi First of all which software are you using? The problem with the transition state is that it requires specialised techniques (QST2,3 etc) to be evaluated and then you need to verify it via IRC. Therefore the initial structure that the energy scan will yield for you is not 100% sure that will be the TS you're looking for. My recommendation is to take things in stages. First run a PES on your structure to get an initial idea of the TS structure. Then use this structure and identify properly the transition state. After that run an IRC to check that the TS you have is the correct one. Still if you want to perform an optimisation at each point during PES then you need to define your input Opt=ts to tell the software to look for a transition state instead of a minima. I hope this helps Thomas -----Original Message----- > From: owner-chemistry+thomas.gkourmpis==borealisgroup.com%a%ccl.net [mailto:owner-chemistry+thomas.gkourmpis==borealisgroup.com%a%ccl.net] On Behalf Of Henry Martinez hmartine^gmail.com Sent: Thursday, November 04, 2010 4:16 AM To: Gkourmpis, Thomas Subject: CCL: Potential energy scan and Transition state Sent to CCL by: "Henry Martinez" [hmartine+*+gmail.com] I would like to do a potential energy scan (PES) with a Transition State (TS) at the same time. I mean, when the scan gets to the correct distance where the transition state happens I would like it to be calculated. Is that possible? If so, how the input should looks like? Anybody could give me an example with a simple SN2 reaction? Thanks a lot for the help.http://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 Thu Nov 4 06:27:00 2010 From: "Arun Venkatnathan arunv1973**yahoo.com" To: CCL Subject: CCL: Dispersion, DFT and NWChem Message-Id: <-43068-101104062519-27768-3KlqE70DYSw7prTvFdNVUw!A!server.ccl.net> X-Original-From: "Arun Venkatnathan" Date: Thu, 4 Nov 2010 06:25:18 -0400 Sent to CCL by: "Arun Venkatnathan" [arunv1973*|*yahoo.com] Dear CCLers, Can anyone suggest most recommended functionals in DFT for treating dispersion accurately using the functionals available in NWChem. The system used for my study is clathrates. E.g, a gas molecule trapped by water molecules. Thanks, Dr. Arun Venkatnathan Assistant Professor, Chemistry Indian Institute of Science Education and Research, Pune Pashan 411021 India E-mail: arun:_:iiserpune.ac.in From owner-chemistry@ccl.net Thu Nov 4 07:49:00 2010 From: "FyD fyd:-:q4md-forcefieldtools.org" To: CCL Subject: CCL:G: Release of R.E.D. Server 2.0 Message-Id: <-43069-101104055053-21628-8qW4va+Oe/qbU1MzDUodJw===server.ccl.net> X-Original-From: FyD Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Thu, 04 Nov 2010 10:50:36 +0100 MIME-Version: 1.0 Sent to CCL by: FyD [fyd]*[q4md-forcefieldtools.org] Dear All, I am pleased to announce the release of R.E.D. Server 2.0. See http://q4md-forcefieldtools.org/REDS/. R.E.D. Server is a web service designed to automatically derive RESP and ESP charges, and to build force field libraries for new molecules/molecular fragments. R.E.D. Server provides to computational biologists involved in AMBER, CHARMM, GLYCAM & OPLS force field based biological studies the software and hardware required for charge derivation and force field library building. See http://q4md-forcefieldtools.org/REDS/faq.php & http://q4md-forcefieldtools.org/REDS/news.php A cluster of quadri-core Intel Xeon and AMD dual-Core Opteron is the machine on which R.E.D. Server is installed and where calculations are performed. R.E.D. Server uses Apache, Torque, Maui as well as OpenMPI under CentOS 5.4. R.E.D. Server 2.0 is open to all users and registration to interact with R.E.D. Server is not mandatory. The source code of R.E.D. Server 2.0 is distributed under the GNU general public license allowing any user to create her/his own R.E.D. Server. Consequently, the licenses signed by the users of R.E.D. Server 1.0 are not valid anymore. In agreement with the developers of GAMESS, Firefly and Gaussian Inc., R.E.D. Server provides the latest version of the GAMESS, Firefly and Gaussian binaries: See http://q4md-forcefieldtools.org/REDS/faq.php#3 for the conditions of use of R.E.D. Server 2.0. A standalone version of the RESP program is also interfaced: See http://q4md-forcefieldtools.org/RED/resp/ R.E.D. Server 2.0 executes the latest version of the Ante_R.E.D. 2.0 and R.E.D. IV versions developed by the q4md force field tools team. New features developed in Ante_R.E.D. 2.0 are: - the resolution of molecular topology (with reconstruction of the topology for bad input geometries), - the determination of rigorous chemical equivalencing (used in charge equivalencing), - the development of various approaches for atom reordering as well as - the definition of atom names and residue name(s) (i. e. two atoms in a residue belonging to a force field library cannot share the same name). See http://q4md-forcefieldtools.org/REDS/news.php#2 R.E.D. presents the following features: - compatibility with UNIX, MacOS and Windows operating systems - RESP and ESP charge derivation for whole molecules and molecular fragments - building of force field libraries for whole molecules and potentially for any type of molecular fragments - highly reproducible charge values independently of the QM programs or initial structures selected - use of multiple orientations, multiple conformations and/or multiple molecules in RESP and ESP charge derivation - modular approach allowing the development of new approaches/adaptations - chemical elements up to Bromine automatically handled. See http://www.ncbi.nlm.nih.gov/pubmed/20574571 NIHMSID: NIHMS215785 R.E.D. IV June 2010 presents many new features as well. This includes: - the reinforcement of charge reproducibility, - the recalculation of Cartesian coordinates for molecular fragments originating from the fusion between two molecules, - the building of complex force field topology databases for any type of bio-organic and bio-inorganic molecules, - the generation of all-atom force field libraries or united-carbon force field libraries - the development of a statistic module allowing charge value comparisons (i. e. a first attempt for validating charge values). See http://q4md-forcefieldtools.org/REDS/news.php#IV Help for R.E.D. Server users is provided through a private assistance system or a public mailing list. See http://q4md-forcefieldtools.org/REDS/help-log.php & http://lists.q4md-forcefieldtools.org/wws/info/q4md-fft A demonstration is also available from the Demo service. http://q4md-forcefieldtools.org/REDS/RED-Server-demo1.php A tutorial is available and it has been updated according to the new features implemented in R.E.D. Server 2.0. See http://q4md-forcefieldtools.org/Tutorial.php Data generated using R.E.D. Server might be automatically submitted to R.E.DD.B. if one wants to use this option. See http://q4md-forcefieldtools.org/REDDB/ & http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2238896/ For each project computed by R.E.D. Server a Jmol based graphical interface is also generated allowing the user studying and displaying the corresponding data. See screenshots: http://q4md-forcefieldtools.org/REDS/images/Screenshot1.gif http://q4md-forcefieldtools.org/REDS/images/Screenshot2.gif http://q4md-forcefieldtools.org/REDS/images/Screenshot3.gif We are grateful to Alineos SA http://www.alineos.com/ for supporting this project. regards, Francois F.-Y. Dupradeau --- http://q4md-forcefieldtools.org/FyD/ From owner-chemistry@ccl.net Thu Nov 4 08:24:00 2010 From: "Kunal Roy kunalroy_in:yahoo.com" To: CCL Subject: CCL: ETA descriptors in DRAGON version 6 Message-Id: <-43070-101104024947-20972-rFdwrv37CCmUMecNbYd9AQ-#-server.ccl.net> X-Original-From: Kunal Roy Content-Type: multipart/alternative; boundary="0-1414763733-1288853376=:45763" Date: Thu, 4 Nov 2010 12:19:36 +0530 (IST) MIME-Version: 1.0 Sent to CCL by: Kunal Roy [kunalroy_in:_:yahoo.com] --0-1414763733-1288853376=:45763 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable ************APOLOGY FOR CROSS-POSTING************ =C2=A0 Some of the basic descriptors defined under the extended topochemical atom = (ETA) indices scheme originally developed by our group have been incorporat= ed in the new version (version 6) of the popular software package DRAGON (T= ALETE srl, Italy). See http://www.talete.mi.it/products/dragon_molecular_de= scriptors.htm and http://www.talete.mi.it/help/dragon_help/index.html =C2=A0 The ETA descriptors have also been included in the authoritative book entit= led =E2=80=9CMolecular Descriptors for Chemoinformatics=E2=80=9D by R. Tode= schini, V. Consonni and R. Mannhold (Wiley, 2009). See http://as.wiley.com/= WileyCDA/WileyTitle/productCd-3527318526.html=20 =C2=A0 Wide applications of the ETA indices in QSAR/QSPR/QSTR analyses are solicit= ed. =C2=A0 Relevant publications on ETA indices: 1.*=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Roy K & Gho= sh G, Introduction of Extended Topochemical Atom (ETA) Indices in the Valen= ce Electron Mobile (VEM) Environment as Tools for QSAR/QSPR Studies, Intern= et Electron J Mol Des, 2, 2003, 599-620, http://www.biochempress.com/av02_0= 599.html . 2.*=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Roy K & Gho= sh G, QSTR with Extended Topochemical Atom Indices. 2. Fish Toxicity of Sub= stituted Benzenes. J. Chem. Inf. Comput. Sci., 44, 2004, 559-567. http://dx= .doi.org/10.1021/ci0342066 .=20 3.*=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Roy K & Gho= sh G, QSTR with Extended Topochemical Atom Indices. 3. Toxicity of Nitroben= zenes to Tetrahymena pyriformis. QSAR Comb Sci, 23, 2004, 99-108.=C2=A0 htt= p://dx.doi.org/10.1002/qsar.200330864 . 4.*=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Roy K & Gho= sh G, QSTR with Extended Topochemical Atom Indices. 4. Modeling of the Acut= e Toxicity of Phenylsulfonyl Carboxylates to Vibrio fischeri Using Principa= l Component Factor Analysis and Principal Component Regression Analysis. QS= AR Comb Sci, 23, 2004, 526-535. http://dx.doi.org/10.1002/qsar.200430891 = =C2=A0=C2=A0 5.*=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Roy K & Gho= sh G, QSTR with Extended Topochemical Atom Indices. Part 5. Modeling of the= Acute Toxicity of Phenylsulfonyl Carboxylates to Vibrio fischeri Using Gen= etic Function Approximation. Bioorg Med. Chem., 13, 2005, 1185-1194. http:/= /dx.doi.org/10.1016/j.bmc.2004.11.014 6.*=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Roy K and G= hosh G, QSTR with extended topochemical atom (ETA) indices. VI. Acute toxic= ity of benzene derivatives to tadpoles (Rana japonica). =C2=A0J. Mol. Model= , 12, =C2=A02006, 306-316, http://dx.doi.org/10.1007/s00894-005-0033-7 . 7.*=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Roy K and S= anyal I., QSTR with Extended Topochemical Atom Indices. 7.QSAR of Substitut= ed Benzenes to Saccharomyces cerevisiae. QSAR Comb Sci, 25, 2006, 359-371. = http://dx.doi.org/10.1002/qsar.200530172 . 8.*=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Roy K & Gho= sh G, QSTR with extended topochemical atom (ETA) indices. 8. QSAR for the i= nhibition of substituted phenols on germination rate of Cucumis sativus usi= ng chemometric tools. QSAR Comb Sci, 25, 2006, 846-859. http://dx.doi.org/1= 0.1002/qsar.200510211 . 9.*=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Roy K & Gho= sh G, QSTR with extended topochemical atom (ETA)=C2=A0 indices. 9. Comparat= ive QSAR for the toxicity of diverse functional organic compounds to Chlore= lla=C2=A0 vulgaris using chemometric tools. Chemosphere, 70, 2007, 1-12. ht= tp://dx.doi.org/10.1016/j.chemosphere.2007.07.037 10.*=C2=A0=C2=A0 Roy K, Sanyal I and Roy P P, QSPR of the Bioconcentration = Factors of Nonionic Organic Compounds in Fish using Extended Topochemical A= tom (ETA) Indices. SAR QSAR Environ Res, 17, 2006, 563-582. http://dx.doi.o= rg/10.1080/10629360601033499 . 11.*=C2=A0=C2=A0=C2=A0 Roy K, Sanyal I and Ghosh G, QSPR of n-Octanol/Water= Partition Coefficient of Nonionic Organic Compounds Using Extended Topoche= mical Atom (ETA) Indices. QSAR Comb Sci, 25, 2006, 629-646, http://dx.doi.o= rg/10.1002/qsar.200610112 . 12.*=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Roy K & Ghosh G, QSTR = with Extended Topochemical Atom (ETA) Indices. 10. Modeling of Toxicity of = Organic Chemicals to Humans Using Different Chemometric Tools. Chem Biol Dr= ug Des, 72, 2008, 383-394, http://dx.doi.org/10.1111/j.1747-0285.2008.00712= .x 13.*=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Roy K, Ghosh G, QSTR w= ith extended topochemical atom (ETA) indices. 11. Comparative QSAR of acute= NSAID cytotoxicity in rat hepatocytes using chemometric tools. Molecular S= imulation, 35, 2009, 648-659, http://dx.doi.org/10.1080/08927020902744664 14.*=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Roy K, Ghosh G, QSTR w= ith extended topochemical atom (ETA) indices. 12. QSAR for the toxicity of = diverse aromatic compounds to Tetrahymena pyriformis using chemometric tool= s. Chemosphere, 77, 2009, 999-1009, http://dx.doi.org/10.1016/j.chemosphere= .2009.07.072 15.*=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Roy K, Ghosh G, QSTR w= ith extended topochemical atom (ETA) Indices. 13. Modeling of hERG K+ chann= el blocking activity of diverse functional drugs using different chemometri= c tools. Molecular Simulation, 15, 2009, 1256-1268, http://dx.doi.org/10.10= 80/08927020903015379 16.*=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Roy K, Das RN, QSTR with ext= ended topochemical atom (ETA) indices. 14. QSAR modeling of toxicity of aro= matic aldehydes to Tetrahymena pyriformis. J Hazard Mater 183, 2010, 913-92= 2, http://dx.doi.org/10.1016/j.jhazmat.2010.07.116 17.*=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Roy K, Ghosh G, Exploring QS= ARs with Extended Topochemical Atom (ETA) Indices for Modeling Chemical and= Drug Toxicity. Current Pharm Des, 16, 2010, 2625-2639, http://www.benthamd= irect.org/pages/b_viewarticle.php?3161953 =C2=A0 Kunal Roy, Ph.D.=20 Reader, Drug Theoretics and Cheminformatics Lab, Department of Pharmaceutic= al Technology,=20 JADAVPUR UNIVERSITY, Kolkata 700 032 (INDIA) Email : kroy(a)pharma.jdvu.ac.in , kunalroy_in(a)yahoo.com=C2=A0=C2=A0 URL :=C2=A0=C2=A0 http://sites.google.com/site/kunalroyindia/=C2=A0=20 =C2=A0 =C2=A0=0A=0A --0-1414763733-1288853376=:45763 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable

************APOLOGY FOR CROSS-POSTING= ************

 

Some of the basic descriptors defined under the extended topochemical atom (ETA) indices scheme = originally developed by our group have been in= corporated in the new version (version 6) of the popular software package D= RAGON (TALETE srl, Italy). See http://www.talete.mi.it/products/dragon_molecular_desc= riptors.htm and http://www.talete.mi.it/help/dragon_help/index.ht= ml

 

The ETA descriptors have also been included in the authoritative bo= ok entitled =E2=80=9CMolecular Descriptors = for Chemoinformatics=E2=80=9D by R.= Todeschini, V. Consonni and R. Mannhold (Wiley, 2009). See http://as.wiley.com/WileyCDA/WileyTitle/productCd-3527318526.htm= l

 

W= ide applications of the ETA indices in QSAR/QSPR/QSTR analyses are solicite= d.

 

Relevant publications on ETA= indices:

1.*     =       Roy K & Ghosh G, Introduction of Extended Topochemical Atom (E= TA) Indices in the Valence Electron Mobile (VEM) Environment as Tools for Q= SAR/QSPR Studies, Internet Electron J Mol Des, 2, 2003, 599= -620, http://www.biochempress.com/av02_05= 99.html .

2.*     =       Roy K & Ghosh G, QSTR with Extended Topochemical Atom Indices.= 2. Fish Toxicity of Substituted Benzenes. J. Chem. Inf. Comput. Sc= i., 44, 2004, 559-567. http://dx.doi.o= rg/10.1021/ci0342066 .

3.*     =       Roy K & Ghosh G, QSTR with Extended Topochemical Atom Indices.= 3. Toxicity of Nitrobenzenes to T= etrahymena pyriformis. QSAR Comb Sci, 23, 2004, 99-108.  http://dx.doi.org/10.1002/qsar.200330864= .

4.*     =       Roy K & Ghosh G, QSTR with= Extended Topochemical Atom Indices. 4. Modeling of the Acute Toxicity of P= henylsulfonyl Carboxylates to Vibrio fischeri Using Principal Component Fac= tor Analysis and Principal Component Regression Analysis. QSAR Comb= Sci, 23, 2004, 526-535. http://dx.doi.org/10.1002/qsar.200430891   

5.*     =       Roy K & Ghosh G, QSTR with Extended Topochemical Atom Indi= ces. Part 5. Modeling of the Acute Toxicity of Phenylsulfonyl Carboxylates = to Vibrio fischeri Using Genet= ic Function Approximation. Bioorg Med. Chem., 13, 2005, 1185-1194. http://dx.doi.org/10.1016/j.bmc.2004.11.014

6.*        =    Roy K and = Ghosh G, QSTR with extended topochemical atom (ETA) indices. VI. Acu= te toxicity of benzene derivatives to tadpoles (Rana japonica). <= SPAN style=3D"mso-spacerun: yes"> J. Mol. Model, 12,  2006, 306-316, http://dx.doi.org/10.100= 7/s00894-005-0033-7 .

7.*   =         Roy K and Sanyal I., QSTR with Extended Topochemical Atom Indices. 7.QSAR = of Substituted Benzenes to Sacchar= omyces cerevisiae. QSAR Comb Sci, 25,= 2006, 359-371. http:/= /dx.doi.org/10.1002/qsar.200530= 172 .

8.*     =       Roy K & Ghosh G, QSTR with extended topoche= mical atom (ETA) indices. 8. QSAR for the inhibition of substituted phenols= on germination rate of Cucumis sativus using chemometric tools. = QSAR Comb Sci, 25, 2006, 846-859. http://dx.doi.org/10.1002/qsar.200510211= .

9.* =           Roy K = & Ghosh G, QS= TR with extended topochemical atom (ETA)&= nbsp; indices. 9. Comparative QSAR for the toxicity of diverse funct= ional organic compounds to Chlorella&n= bsp; vulgaris using chemometric tools. Chemosphere= , 70, 2007, 1-12. http:/= /dx.doi.org/10.1016/j.chemosphere.2007.07.037

10.*  = ; Roy K, Sanyal I and Ro= y P P, QSPR of the Bioconcentration Factors of Nonionic Organic Compounds i= n Fish using Extended Topochemical Atom (ETA) Indices. SAR QSAR Envir= on Res, 17, 2006, 563-582. http://dx.doi.org/10.1080/10629360601033499 .

11.* &nbs= p;  Roy K, Sanyal= I and Ghosh G, QSPR of n-Octanol/Water Partition Coefficient of Nonionic Organic Compo= unds Using Extended Topochemical Atom (ETA) Indices. QSAR Comb Sci, 25, 2006, 629-646, http://dx.doi.or= g/10.1002/qsar.200610112 .

12.*=          Roy K & Ghosh G, QSTR with Extended Topochemical Atom (ETA) Indices. 10. Modeling of= Toxicity of Organic Chemicals to Humans Using Different Chemometric Tools.= Chem Biol Drug Des, 72, 2008, 383-394, http://dx.doi.org/= 10.1111/j.1747-0285.2008.00712.x=

13.* =         Roy K, Ghosh G, QSTR with = extended topochemical atom (ETA) indices. 11. Comparative QSAR of acute NSA= ID cytotoxicity in rat hepatocytes using chemometric tools. Molecular Simulation, 35, 2009, 648-659, http://dx.doi.org/10.1080/08927020902744664

14.*   &= nbsp;     Roy K, Ghosh G, QSTR with extended= topochemical atom (ETA) indices. 12. QSAR for the toxicity of diverse arom= atic compounds to Tetrahymena pyriformis using chemometric tools. Chemosphere, 77,http://dx.doi.org/10.1016= /j.chemosphere.2009.07.072

15.*         <= /SPAN>Roy K, Ghosh G, QSTR with extended topochemical atom (ETA)= Indices. 13. Modeling of hERG K+ channel blocking activity of diverse func= tional drugs using different chemometric tools. Molecular Simulation, 15, 2009, 1256-1268, http://dx.doi.org/10.1080/08927020903015379

16.*   =      Roy K, Das RN, QSTR with extended topochemical atom (ETA) indices. 14. QSAR= modeling of toxicity of aromatic aldehydes to Tetrahymena pyriformis. J Hazard Mater 183, 2010, 913-922, http://dx.doi.org/10.1016/j.jhazmat.= 2010.07.116

17.*   =      Roy K, Ghosh G, Exploring QSARs with Ex= tended Topochemical Atom (ETA) Indices for Modeling Chemical and Drug Toxic= ity. Current Pharm Des, 16,= 2010, 2625-2639, http://www= .benthamdirect.org/pages/b_viewarticle.php?3161953

 =

Kunal Roy, Ph.D.
<= EM>Reader, Drug Theoretics and Cheminformatics Lab, Department of Phar= maceutical Technology,
JADAVPUR UNIVERSITY, K= olkata 700 032 (INDIA)
 



 

--0-1414763733-1288853376=:45763-- From owner-chemistry@ccl.net Thu Nov 4 08:59:00 2010 From: "Henry Martinez Hmartine+*+gmail.com" To: CCL Subject: CCL:G: Gaussian 03: Potential energy scan and transition state Message-Id: <-43071-101104081636-30154-/ZIpBpjBzjFIGCuJ/UCM1w#,#server.ccl.net> X-Original-From: "Henry Martinez" Date: Thu, 4 Nov 2010 08:16:35 -0400 Sent to CCL by: "Henry Martinez" [Hmartine__gmail.com] I forgot to mention the software I am using. Thanks for those who answer asking me for this. I am using Gaussian 03. I would like to do a potential energy scan (PES) with a Transition State (TS) at the same time. I mean, when the scan gets to the correct distance where the transition state happens I would like it to be calculated. Is that possible? If so, how the input should looks like? Anybody could give me an example with a simple SN2 reaction? Thanks a lot for the help. From owner-chemistry@ccl.net Thu Nov 4 09:34:00 2010 From: "Lars Goerigk lars.goerigk##uni-muenster.de" To: CCL Subject: CCL: Dispersion, DFT and NWChem Message-Id: <-43072-101104084412-4389-pkh4Q+TsxFUo46uGSni0Zw- -server.ccl.net> X-Original-From: Lars Goerigk Content-Transfer-Encoding: 7bit Content-Type: Text/Plain; charset="iso-8859-15" Date: Thu, 4 Nov 2010 14:44:00 +0200 MIME-Version: 1.0 Sent to CCL by: Lars Goerigk [lars.goerigk=uni-muenster.de] NWCHEM 6.0 (I don't know if this is also the case for previous versions) offers the DFT-D correction by Grimme (which is Grimme's second correction, as published in J. Comput. Chem. (2006), 27, 1787-1799 ). Furthermore, it is also possible to download a program for the newest DFT-D3 correction (J. Chem. Phys. (2010), 132, 154104.) from the Grimme website. With that it is quite straightforward to obtain the dispersion energies, that are then added to the DFT absolute energies. If you are restricted to a GGA functional for your calculations, the best choice would be BLYP-D or BLYP-D3. If a hybrid functional is possible, I would recommend PW6B95-D or -D3. That functional is also available in NWCHEM. If a double-hybrid calculation is possible you should choose this. With best wishes, Lars Goerigk On Thursday 04 November 2010 11:25:18 am you wrote: > Sent to CCL by: "Arun Venkatnathan" [arunv1973*|*yahoo.com] > Dear CCLers, > > Can anyone suggest most recommended functionals in DFT for treating > dispersion accurately using the functionals available in NWChem. The > system used for my study is clathrates. E.g, a gas molecule trapped by > water molecules. > > Thanks, > Dr. Arun Venkatnathan > Assistant Professor, Chemistry > Indian Institute of Science Education and Research, Pune > Pashan 411021 India > E-mail: arun+*+iiserpune.ac.in > From owner-chemistry@ccl.net Thu Nov 4 10:09:00 2010 From: "Marcel Swart marcel.swart{:}icrea.cat" To: CCL Subject: CCL: Dispersion, DFT and NWChem Message-Id: <-43073-101104090633-4276-LlQZfzaCuSiN4GUiJTHkzg::server.ccl.net> X-Original-From: Marcel Swart Content-Type: multipart/alternative; boundary=Apple-Mail-2--816356809 Date: Thu, 4 Nov 2010 14:06:12 +0100 Mime-Version: 1.0 (Apple Message framework v1081) Sent to CCL by: Marcel Swart [marcel.swart_._icrea.cat] --Apple-Mail-2--816356809 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-1 NWChem 6.0 contains SSB-D, which was recently found to be the best = functional for a wide variety of dispersion interactions. See: M. Swart, M. Sol=E0 and F.M. Bickelhaupt "Inter- and intramolecular dispersion interactions" J. Comput. Chem. 2011, online http://onlinelibrary.wiley.com/doi/10.1002/jcc.21693/abstract M. Swart, M. Sol=E0 and F.M. Bickelhaupt "A new all-round DFT functional based on spin states and SN2 barriers" J. Chem. Phys. 2009, 131, 094103 http://dx.doi.org/10.1063/1.3213193 It can be used within NWChem using dft xc ssb-d end See: http://www.nwchem-sw.org/index.php/DFT#SSB-D_functional Marcel On Nov 4, 2010, at 11:25 AM, Arun Venkatnathan arunv1973**yahoo.com = wrote: >=20 > Sent to CCL by: "Arun Venkatnathan" [arunv1973*|*yahoo.com] > Dear CCLers, >=20 > Can anyone suggest most recommended functionals in DFT for treating = dispersion accurately using the functionals available in NWChem. The = system used for my study is clathrates. E.g, a gas molecule trapped by = water molecules. >=20 > Thanks, > Dr. Arun Venkatnathan > Assistant Professor, Chemistry > Indian Institute of Science Education and Research, Pune > Pashan 411021 India > E-mail: arun+*+iiserpune.ac.in >=20 >=20 >=20 > -=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>=20>=20>=20 > Subscribe/Unsubscribe:=20>=20>=20 > Job: http://www.ccl.net/jobs=20 > Conferences: = http://server.ccl.net/chemistry/announcements/conferences/ >=20>=20>=20>=20 >=20 =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D dr. Marcel Swart ICREA Research Professor at Institut de Qu=EDmica Computacional Universitat de Girona Parc Cient=EDfic i Tecnol=F2gic Edifici Jaume Casademont (despatx A-27) Pic de Peguera 15 17003 Girona Catalunya (Spain) tel +34-972-183240 fax +34-972-183241 e-mail marcel.swart#,#icrea.cat marcel.swart#,#udg.edu web http://www.marcelswart.eu =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D --Apple-Mail-2--816356809 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=iso-8859-1 M. Swart, M. Sol=E0 and F.M. Bickelhaupt
"Inter- and = intramolecular dispersion interactions"
J. Comput. = Chem. 2011, online
<= br>
M. Swart, M. Sol=E0 and F.M. Bickelhaupt
"A new all-round DFT = functional based on spin states and SN2 barriers"
J. = Chem. Phys. 2009, 131, = 094103

It can be used within NWChem = using

dft
  xc = ssb-d
end


Marcel
On Nov 4, 2010, at 11:25 AM, Arun Venkatnathan = arunv1973**yahoo.com wrote:


Sent to CCL by: "Arun  Venkatnathan" = [arunv1973*|*yahoo.com]
Dear CCLers,

Can anyone suggest most = recommended functionals in DFT for treating dispersion accurately using = the functionals available in NWChem. The system used for my study is = clathrates. E.g, a gas molecule trapped by water = molecules.

Thanks,
Dr. Arun Venkatnathan
Assistant = Professor, Chemistry
Indian Institute of Science Education and = Research, Pune
Pashan 411021  India
E-mail: = arun+*+iiserpune.ac.in



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<= /div>
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
dr. Marcel = Swart

ICREA Research Professor at
Institut de Qu=EDmica = Computacional
Universitat de Girona

Parc Cient=EDfic i = Tecnol=F2gic
Edifici Jaume Casademont (despatx A-27)
Pic de = Peguera 15
17003 Girona
Catalunya = (Spain)

tel
+34-972-183240
fax
+34-972-183241
e-mailmarcel.swart#,#icrea.cat
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= --Apple-Mail-2--816356809-- From owner-chemistry@ccl.net Thu Nov 4 10:44:00 2010 From: "Johannes Johansson johjo76*_*gmail.com" To: CCL Subject: CCL:G: Antiferromagentism of dinulear transition metal complexes Message-Id: <-43074-101104091819-16365-eBGWrtWFfCnIZ4g0r6TYDA-.-server.ccl.net> X-Original-From: Johannes Johansson Content-Type: multipart/alternative; boundary=20cf302ef9426ff9c6049439fd38 Date: Thu, 4 Nov 2010 14:18:12 +0100 MIME-Version: 1.0 Sent to CCL by: Johannes Johansson [johjo76+/-gmail.com] --20cf302ef9426ff9c6049439fd38 Content-Type: text/plain; charset=UTF-8 Dear Sayed, please see the following discussion in the CCL archive: *http://www.ccl.net/cgi-bin/ccl/message-new?2009+07+10+011* For further reference: Adam Johannes Johansson, Holger Noack, Per E. M. Siegbahn, Genqiang Xue and Lawrence Que Jr. *Dalton Trans.*, 2009, 6741-6750 *DOI: *10.1039/B907263B Best regards / Johannes -- Adam Johannes Johansson Ph.D., M.Sc. Division of Physical Chemistry KTH (Royal Institute of Technology) Teknikringen 36 SE-100 44 Stockholm Sweden Office: 087908217 2010/11/2 Sayed Mesa elsayed.elmes-,-yahoo.com > > Sent to CCL by: "Sayed Mesa" [elsayed.elmes##yahoo.com] > > Dear All: > > I have measured the magnetism of some dinulear transition metal complexes, > where transition metals are Co2+, Ni2+ & Cu2+. Some complexes shows strong > antiferromagentism and some others shows weak antiferromagentism while the > remaining are ferromagentic. > > I would like to optimize the geometries of these complexes with DFT > (Gaussian), but I am confused how can I define the spin of the dinuclear > complexs. By the way, the total number of eletrons of complexes is even in > all cases. > > I know that diCobalet complex may have spin state of 1, 3, 5 or 7, while > diNikel complex have have spin states 1, 3 or 5. For dicopper, the spin > state may have 1 or 3. > My question: Should I optimize the geometries of all probabilities of spin > states and then choose the lowest energy among them. This scenario is valid? > > Thanks in advance, > Sayed> > > --20cf302ef9426ff9c6049439fd38 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Sayed,

please see the following discussion in the C= CL archive:

For further reference:
Adam Johannes Johansson, Holger Noack, Per E. M. = Siegbahn, Genqiang Xue and Lawrence Que Jr.
Dalton Trans., 2009, 6741-6750

DOI:= =C2=A010.1039/B907263B
Best regards / Johannes
--=C2=A0
Adam Johannes Johansson
Ph.D., M.Sc.
Division of Physical ChemistryKTH (Royal Institute of Technology)
Teknikringen 36
SE-100 44 Stock= holm
Sweden
Office: 087908217





2010/1= 1/2 Sayed Mesa elsayed.elmes-,-yahoo.com <= span dir=3D"ltr"><owner-chemi= stry{=}ccl.net>

Sent to CCL by: "Sayed =C2=A0Mesa" [elsayed.elmes##yahoo.com]

Dear All:

I have measured the magnetism of some dinulear transition metal complexes, = where transition metals are Co2+, Ni2+ & Cu2+. Some complexes shows str= ong antiferromagentism and some others shows weak antiferromagentism while = the remaining are ferromagentic.

I would like to optimize the geometries of these complexes with DFT (Gaussi= an), but I am confused how can I define the spin of the dinuclear complexs.= By the way, the total number of eletrons of complexes is even in all cases= .

I know that diCobalet complex may have spin state of 1, 3, 5 or 7, while di= Nikel complex have have spin states 1, 3 or 5. For dicopper, the spin state= may have 1 or 3.
My question: Should I optimize the geometries of all probabilities of spin = states and then choose the lowest energy among them. This scenario is valid= ?

Thanks in advance,
Sayed



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--20cf302ef9426ff9c6049439fd38-- From owner-chemistry@ccl.net Thu Nov 4 16:03:01 2010 From: "Henry Martinez hmartine * gmail.com" To: CCL Subject: CCL:G: Transition state calculation Message-Id: <-43075-101104160030-26125-/ZnvYLLabE3Am2J1OfKvaA!^!server.ccl.net> X-Original-From: "Henry Martinez" Date: Thu, 4 Nov 2010 16:00:28 -0400 Sent to CCL by: "Henry Martinez" [hmartine###gmail.com] Hi everyone, I am running a Transition state calculation in Gaussian 03, using a b3lyp/ 3-21g freq opt:(ts, qst3,noigentest) for a simple SN2 over a primary alkyl halide (so I can start with something small then move to my systems). I am getting 2, some times 3 negative frequencies. I supposed to get only one. The transition state looks fine, I mean, it makes senses for this simple rx. But I would like to know how can I fix this problem of having more than one negative frequency. Thanks a lot for the help. From owner-chemistry@ccl.net Thu Nov 4 16:38:00 2010 From: "Jens Spanget-Larsen spanget|-|ruc.dk" To: CCL Subject: CCL:G: Gaussian 03: Potential energy scan and transition state Message-Id: <-43076-101104104907-9727-xjzmDL7/S1jO0TH0++ZsCA]_[server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Type: multipart/mixed; boundary="------------050404040407030104000408" Date: Thu, 04 Nov 2010 15:48:50 +0100 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget],[ruc.dk] This is a multi-part message in MIME format. --------------050404040407030104000408 Content-Type: multipart/alternative; boundary="------------050307040908050807010408" --------------050307040908050807010408 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Dear Henry, I do not have an example with an SN2 reaction, but I attach a display of the results of a G03 investigation of the decarbonylation reaction of anti- and syn-methoxycarbonyl radicals. First are performed relaxed potential energy surface scans by selecting OPT(modredundant) with the S input parameter. Then each transition structure is refined in a separate job step with OPT(ts) or OPT(saddle=2). There are also other possibilities, like OPT(qst2), OPT(qst3), etc. Study the manual! Yours, Jens >--< ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science (18.1) Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget*|*ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------ On 11/4/2010 13:16, Henry Martinez Hmartine+*+gmail.com wrote: > Sent to CCL by: "Henry Martinez" [Hmartine__gmail.com] > I forgot to mention the software I am using. Thanks for those who answer asking me for this. > I am using Gaussian 03. I would like to do a potential energy scan (PES) with a Transition > State (TS) at the same time. I mean, when the scan gets to the correct distance where the > transition state happens I would like it to be calculated. Is that possible? If so, how the input > should looks like? Anybody could give me an example with a simple SN2 reaction? Thanks a > lot for the help.> > --------------050307040908050807010408 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit
Dear Henry,
I do not have an example with an SN2 reaction, but I attach a display of the results of a G03 investigation of the decarbonylation reaction of anti- and syn-methoxycarbonyl radicals. First are performed relaxed potential energy surface scans by selecting OPT(modredundant) with the S input parameter. Then each transition structure is refined in a separate job step with OPT(ts) or OPT(saddle=2). There are also other possibilities, like OPT(qst2), OPT(qst3), etc. Study the manual!
Yours, Jens >--<
 
  ------------------------------------------------------
  JENS SPANGET-LARSEN         Office:      +45 4674 2710
  Dept. of Science (18.1)     Fax:         +45 4674 3011
  Roskilde University         Mobile:      +45 2320 6246
  P.O.Box 260                 E-Mail:     spanget*|*ruc.dk
  DK-4000 Roskilde, Denmark   http://www.ruc.dk/~spanget
  ------------------------------------------------------

On 11/4/2010 13:16, Henry Martinez Hmartine+*+gmail.com wrote: 
Sent to CCL by: "Henry  Martinez" [Hmartine__gmail.com]
I forgot to mention the software I am using. Thanks for those who answer asking me for this.
I am using Gaussian 03. I would like to do a potential energy scan (PES) with a Transition 
State (TS) at the same time. I mean, when the scan gets to the correct distance where the 
transition state happens I would like it to be calculated. Is that possible? If so, how the input 
should looks like? Anybody could give me an example with a simple SN2 reaction? Thanks a 
lot for the help.E-mail to subscribers: CHEMISTRY*|*ccl.net or use:
      http://www.ccl.net/cgi-bin/ccl/send_ccl_message

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--------------050404040407030104000408-- From owner-chemistry@ccl.net Thu Nov 4 17:12:00 2010 From: "Venable, Richard (NIH/NHLBI) E venabler..nhlbi.nih.gov" To: CCL Subject: CCL: Release of R.E.D. Server 2.0 Message-Id: <-43077-101104164658-4022-bnBpSQAMm6G0KeDIeSZD9Q_-_server.ccl.net> X-Original-From: "Venable, Richard (NIH/NHLBI) [E]" Content-Language: en Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 4 Nov 2010 16:46:46 -0400 MIME-Version: 1.0 Sent to CCL by: "Venable, Richard (NIH/NHLBI) [E]" [venabler!=!nhlbi.nih.gov] Given that RESP/ESP methods are **not** used for the development of CHARMM force fields (a fragment approach similar to OPLS is used), the compatibility of molecules with RESP-based charges with the rest of the CHARMM force fields is somewhat questionable. The use of other approaches, notably the CHARMM General force field (CGenFF), is recommended instead of ad hoc web servers for extending the CHARMM force field to new molecules. I did not see anything on the q4md site which discussed this, or that gave any hints about validation of the molecular descriptions produced in the context of CHARMM and its distributed force fields. -- Rick Venable 5635 FL/T906 Membrane Biophysics Section NIH/NHLBI Lab. of Computational Biology Bethesda, MD 20892-9314 U.S.A. (301) 496-1905 venabler AT nhlbi*nih*gov On 11/4/10 5:50 AM, "Barry Hardy barry.hardy*o*vtxmail.ch" wrote: Sent to CCL by: FyD [fyd]*[q4md-forcefieldtools.org] Dear All, I am pleased to announce the release of R.E.D. Server 2.0. See http://q4md-forcefieldtools.org/REDS/. R.E.D. Server is a web service designed to automatically derive RESP and ESP charges, and to build force field libraries for new molecules/molecular fragments. R.E.D. Server provides to computational biologists involved in AMBER, CHARMM, GLYCAM & OPLS force field based biological studies the software and hardware required for charge derivation and force field library building. See http://q4md-forcefieldtools.org/REDS/faq.php & http://q4md-forcefieldtools.org/REDS/news.php From owner-chemistry@ccl.net Thu Nov 4 22:16:00 2010 From: "FyD fyd:_:q4md-forcefieldtools.org" To: CCL Subject: CCL: Release of R.E.D. Server 2.0 Message-Id: <-43078-101104221013-17037-NjblqZL+k7zjQU36+ZF/sA .. server.ccl.net> X-Original-From: FyD Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Fri, 05 Nov 2010 03:09:04 +0100 MIME-Version: 1.0 Sent to CCL by: FyD [fyd : q4md-forcefieldtools.org] Dear Rick Venable, R.E.D. means RESP and ESP charge Derivation. The R.E.D. Tools and R.E.D. Server do not only deal with _RESP_ charges but with _ESP_ charges using various algorithms used in MEP computation. And ESP charges are used in FFs different from AMBER FFs... Then, charge derivation is the first step - charge validation is done in a second step. See http://www.ncbi.nlm.nih.gov/pubmed/20574571 & references cited herein. This is why we wrote "R.E.D. Server is a web service designed to automatically derive RESP and ESP charges, and to build force field libraries for new molecules/molecular fragments. R.E.D. Server provides to computational biologists involved in AMBER, CHARMM, GLYCAM & OPLS force field based biological studies the software and hardware required for charge derivation and force field library building." regards, Francois > Sent to CCL by: "Venable, Richard (NIH/NHLBI) [E]" [venabler!=!nhlbi.nih.gov] > > Given that RESP/ESP methods are **not** used for the development of > CHARMM force fields (a fragment approach similar to OPLS is used), > the compatibility of molecules with RESP-based charges with the rest > of the CHARMM force fields is somewhat questionable. The use of > other approaches, notably the CHARMM General force field (CGenFF), > is recommended instead of ad hoc web servers for extending the > CHARMM force field to new molecules. > > I did not see anything on the q4md site which discussed this, or > that gave any hints about validation of the molecular descriptions > produced in the context of CHARMM and its distributed force fields. > > -- > Rick Venable 5635 FL/T906 > Membrane Biophysics Section > NIH/NHLBI Lab. of Computational Biology > Bethesda, MD 20892-9314 U.S.A. > (301) 496-1905 venabler AT nhlbi*nih*gov > > > On 11/4/10 5:50 AM, "Barry Hardy barry.hardy*o*vtxmail.ch" > wrote: > Sent to CCL by: FyD [fyd]*[q4md-forcefieldtools.org] > Dear All, > > I am pleased to announce the release of R.E.D. Server 2.0. > See http://q4md-forcefieldtools.org/REDS/. > > R.E.D. Server is a web service designed to automatically derive RESP > and ESP charges, and to build force field libraries for new > molecules/molecular fragments. R.E.D. Server provides to computational > biologists involved in AMBER, CHARMM, GLYCAM & OPLS force field based > biological studies the software and hardware required for charge > derivation and force field library building. > See http://q4md-forcefieldtools.org/REDS/faq.php > & http://q4md-forcefieldtools.org/REDS/news.php