From chemistry-request@ccl.net Wed Jun 9 01:26:15 2004 Received: from mail.kemi.dtu.dk (mail.kemi.dtu.dk [130.225.67.150]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i596QDjq026299 for ; Wed, 9 Jun 2004 01:26:14 -0500 Received: from [192.38.70.75] (pon.ok.dtu.dk [192.38.70.75]) by mail.kemi.dtu.dk (8.11.6/8.11.6) with ESMTP id i596V0717687; Wed, 9 Jun 2004 08:31:01 +0200 Mime-Version: 1.0 X-Sender: pon.-at-.mail.kemi.dtu.dk Message-Id: In-Reply-To: <1086718232.40c60118ad58c.-at-.webmail.unb.ca> References: <1086718232.40c60118ad58c.-at-.webmail.unb.ca> Date: Wed, 9 Jun 2004 08:30:16 +0200 To: Joe Harriman From: Per-Ola Norrby Subject: Re: CCL:transition-state energies Cc: chemistry.-at-.ccl.net Content-Type: text/plain; charset="us-ascii" ; format="flowed" X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net >I have some transition-sate structures and their corresponding >energies. In addition, I >have the enantiomeric excess values for the products that arise from these >transition-state structures. Is there a method that can be used to >correlate in silico >transition-state energies to the ee's reported in litterature. I >have been searching >in vain for a method, but have been unsuccesful to date. Any help >would be greatly >appreciated. This comes out of the Eyring or Arrhenius equations, which you find in any basic physical chemistry text book. Arrhenius: k = A exp(-Ea/RT); I prefer Eyring, but they give the same results when you're looking at relative rates. As a first approximation assume that the constant(s) are equal for both paths (usually including the entropy, a fairly strong approximation...). I assume that you're looking at an irreversible step, then the ratio of products, r, can be obtained simply as the ratio of rate constants, r = exp(DEa/RT), where DEa is the difference in transition state energy (all the constants disappear in the division). When you have the ratio, the ee is easily obtained from ee = (r-1)/(r+1), which is the excess divided by the total, the definition of ee. /Per-Ola -- Per-Ola Norrby, Assoc. Professor, http://organisk.kemi.dtu.dk/PON/ Technical University of Denmark, Department of Chemistry Building 201, Kemitorvet, DK-2800 Kgs. Lyngby, Denmark Email: pon.-at-.kemi.dtu.dk tel +45-45252123, fax +45-45933968 From chemistry-request@ccl.net Tue Jun 8 17:56:27 2004 Received: from fujitsu1.fujitsu.com (fujitsu1.fujitsu.com [192.240.0.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i58MuN4U002531 for ; Tue, 8 Jun 2004 17:56:23 -0500 Received: from fujitsu1.fujitsu.com (localhost [127.0.0.1]) by fujitsu1.fujitsu.com (8.12.10/8.12.9) with ESMTP id i58N0ILG020646 for ; Tue, 8 Jun 2004 16:00:18 -0700 (PDT) Received: from fujitsu7i.fnanic.fujitsu.com ([133.164.253.7]) by fujitsu1.fujitsu.com (8.12.10/8.12.9) with ESMTP id i58N0FXv020588; Tue, 8 Jun 2004 16:00:18 -0700 (PDT) Received: from cachemail.fnanic.fujitsu.com (localhost [127.0.0.1]) by fujitsu7i.fnanic.fujitsu.com (8.12.11/8.12.11) with ESMTP id i58N09vZ027731; Tue, 8 Jun 2004 16:00:10 -0700 (PDT) Received: from daveg-lifebook.cachesoftware.com (localhost [127.0.0.1]) by cachemail.fnanic.fujitsu.com (8.12.11/8.12.11) with ESMTP id i58N1OMV027095; Tue, 8 Jun 2004 16:01:26 -0700 (PDT) Message-Id: <6.1.0.6.0.20040608152004.01dbd698@133.164.253.31> X-Sender: dgallagher@133.164.253.31 (Unverified) X-Mailer: QUALCOMM Windows Eudora Version 6.1.0.6 Date: Tue, 08 Jun 2004 15:59:57 -0700 To: CCL posting From: David Gallagher Subject: Re: CCL:transition-state energies Cc: Joe Harriman In-Reply-To: <1086718232.40c60118ad58c:at:webmail.unb.ca> References: <1086718232.40c60118ad58c:at:webmail.unb.ca> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed X-Spam-Status: No, hits=3.0 required=7.5 tests=NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi Joe, The critical number you would need is the activation energy, i.e. the difference between the transition state energy and the reactants ground state energy (ideally free energies including the entropic term). This should correlate with the energy of activation (Ea) from the Arrhenius equation. http://www.shodor.org/UNChem/advanced/kin/arrhenius.html Then, you would need to test the correlation of the calculated activation energies with some experimentally-derived numbers to: 1) establish that the model and theory-level does reasonably reproduce your experimentally observed results 2) to create a 'calibration' equation to more accurately estimate activation energies for new reaction paths If kinetically controlled, then the product ratios should be related to the respective reaction rates. If thermodynamically controlled, then the product energies (energies of reaction) should control the product ratios. This approach has been applied in a paper by: Malwitz, N., Reaction Kinetic Modeling from PM3 Transition State Calculations, J. Phys. Chem., Vol 99, No. 15, 1995 p. 5291 Regards, David Gallagher CAChe Group, Fujitsu Portland, Oregon At 11:10 AM 6/8/2004, Joe Harriman wrote: >Hello everyone, > >I have some transition-sate structures and their corresponding >energies. In addition, I >have the enantiomeric excess values for the products that arise from these >transition-state structures. Is there a method that can be used to >correlate in silico >transition-state energies to the ee's reported in litterature. I have >been searching >in vain for a method, but have been unsuccesful to date. Any help would >be greatly >appreciated. > >Thank you, > >Joe >---------------------------------- >Joe Harriman >Computational Chemistry >University of New Brunswick >Room 228 >Toole Hall >s808o:at:unb.ca >476-6543 >---------------------------------- From chemistry-request@ccl.net Wed Jun 9 08:34:16 2004 Received: from fujitsu1.fujitsu.com (fujitsu1.fujitsu.com [192.240.0.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i59DYFjq003538 for ; Wed, 9 Jun 2004 08:34:15 -0500 Received: from fujitsu1.fujitsu.com (localhost [127.0.0.1]) by fujitsu1.fujitsu.com (8.12.10/8.12.9) with ESMTP id i59DcCLG000484 for ; Wed, 9 Jun 2004 06:38:12 -0700 (PDT) Received: from fnanic.fujitsu.com ([133.164.253.1]) by fujitsu1.fujitsu.com (8.12.10/8.12.9) with ESMTP id i59DcCXv000431 for ; Wed, 9 Jun 2004 06:38:12 -0700 (PDT) Received: from cachemai2.fnanic.fujitsu.com (localhost [127.0.0.1]) by fnanic.fujitsu.com (8.12.11/8.12.11) with ESMTP id i59Dc6dt026249 for ; Wed, 9 Jun 2004 06:38:06 -0700 (PDT) Received: from daveg-lifebook.cachesoftware.com (localhost [127.0.0.1]) by cachemai2.fnanic.fujitsu.com (8.12.11/8.12.11) with ESMTP id i59Dks81008053 for ; Wed, 9 Jun 2004 06:46:59 -0700 (PDT) Message-Id: <6.1.0.6.0.20040609063516.03e03d88@133.164.253.31> X-Sender: dgallagher@133.164.253.31 (Unverified) X-Mailer: QUALCOMM Windows Eudora Version 6.1.0.6 Date: Wed, 09 Jun 2004 06:37:56 -0700 To: chemistry/at/ccl.net From: David Gallagher Subject: CCL:transition-state energies Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed X-Spam-Status: No, hits=3.0 required=7.5 tests=NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi Joe, The critical number you would need is the activation energy, i.e. the difference between the transition state energy and the reactants ground state energy (ideally free energies including the entropic term). This should correlate with the energy of activation (Ea) from the Arrhenius equation. Then, you would need to test the correlation of the calculated activation energies with some experimentally-derived numbers to: 1) establish that the model and theory-level does reasonably reproduce your experimentally observed results 2) to create a 'calibration' equation to more accurately estimate activation energies for new reaction paths If kinetically controlled, then the product ratios should be related to the respective reaction rates. If thermodynamically controlled, then the product energies (energies of reaction) should control the product ratios. This approach has been applied in a paper by: Malwitz, N., Reaction Kinetic Modeling from PM3 Transition State Calculations, J. Phys. Chem., Vol 99, No. 15, 1995 p. 5291 Regards, David Gallagher CAChe Group, Fujitsu Portland, Oregon At 11:10 AM 6/8/2004, Joe Harriman wrote: >Hello everyone, > >I have some transition-sate structures and their corresponding >energies. In addition, I >have the enantiomeric excess values for the products that arise from these >transition-state structures. Is there a method that can be used to >correlate in silico >transition-state energies to the ee's reported in litterature. I have >been searching >in vain for a method, but have been unsuccesful to date. Any help would >be greatly >appreciated. > >Thank you, > >Joe >---------------------------------- >Joe Harriman >Computational Chemistry >University of New Brunswick >Room 228 >Toole Hall >s808o/at/unb.ca >476-6543 >---------------------------------- From chemistry-request@ccl.net Wed Jun 9 10:18:39 2004 Received: from nova.its.msstate.edu (nova.its.msstate.edu [130.18.2.42]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i59FIcjq005891 for ; Wed, 9 Jun 2004 10:18:39 -0500 Received: from localhost (archive.msstate.edu [130.18.80.18]) by nova.its.msstate.edu (iPlanet Messaging Server 5.2 HotFix 1.17 (built Jun 23 2003)) with ESMTP id <0HZ1002A1RJBB2$at$nova.its.msstate.edu> for chemistry$at$ccl.net; Wed, 09 Jun 2004 10:11:35 -0500 (CDT) Received: from ws209-37.arbouracres.dynamic.msstate.edu (ws209-37.arbouracres.dynamic.msstate.edu [130.18.37.209]) by webmail.msstate.edu (IMP) with HTTP for ; Wed, 09 Jun 2004 10:11:35 -0500 Date: Wed, 09 Jun 2004 10:11:35 -0500 From: pr4$at$ra.msstate.edu Subject: Relativistic Effect X-Originating-IP: 130.18.37.209 To: CCL posting Message-id: <1086793895.40c728a7221f7$at$webmail.msstate.edu> MIME-version: 1.0 Content-type: text/plain; charset=ISO-8859-1 Content-transfer-encoding: 7BIT User-Agent: Internet Messaging Program (IMP) 3.2.3 X-Spam-Status: No, hits=1.0 required=7.5 tests=NO_REAL_NAME autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi, I want to study geometries of some molecules with Pb and Sn. I know that for heavy atoms I need to include the relativistic effect in my calulation but I do not know what method and basis set is the best for these heavy atoms. I have several articles discussing relativistic effect but would like suggestions of articles and books also. Best regards, Pornpun Rattananakin From chemistry-request@ccl.net Wed Jun 9 02:04:39 2004 Received: from ozone.cs.vu.nl (ozone.cs.vu.nl [130.37.20.6]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i5974cjq029500 for ; Wed, 9 Jun 2004 02:04:39 -0500 Received: from chem.vu.nl (far27.chem.vu.nl [130.37.148.106]) by ozone.cs.vu.nl with esmtp (Smail #91) id m1BXxCN-00008FC; Wed, 9 Jun 2004 09:08 +0200 Message-ID: <40C5E174.5080008$at$chem.vu.nl> Date: Tue, 08 Jun 2004 17:55:32 +0200 From: Anton Feenstra Organization: Vrije Universiteit Amsterdam - Pharmaceutical Chemistry User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.0; en-US; rv:1.6) Gecko/20040113 X-Accept-Language: en-us, en MIME-Version: 1.0 To: Reynier Suardiaz del Rio CC: chemistry$at$ccl.net Subject: Re: CCL:looking for a software to calculate angles of lateral chain in proteins References: <20040607230838.13804.qmail$at$web50401.mail.yahoo.com> In-Reply-To: <20040607230838.13804.qmail$at$web50401.mail.yahoo.com> Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Reynier Suardiaz del Rio wrote: > Dear CCLers' > I need a program that calculate automatically the angles of the lateral chain of a protein, given an especific > aminoacid or something like that, i know a lot of softwares in which those angles can be obtained clicking on the four atoms > that form the torsion angle but i don't know any that automatically do that. > I will apreciate any help There are several tools in Gromacs that calculate angles given (a) pdb file(s) as input. www.gromacs.org -- Groetjes, Anton _____________ _______________________________________________________ | | | | _ _ ___,| K. Anton Feenstra | | / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam | |( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands | | \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610 | | | Feenstra$at$chem.vu.nl - www.chem.vu.nl/~feenstra/ | | | "If You See Me Getting High, Knock Me Down" | | | (Red Hot Chili Peppers) | |_____________|_______________________________________________________| From chemistry-request@ccl.net Wed Jun 9 08:59:33 2004 Received: from mail2.iitk.ac.in (delhi-203.197.196-2.vsnl.net.in [203.197.196.2] (may be forged)) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i59DxTjq013126 for ; Wed, 9 Jun 2004 08:59:32 -0500 Received: from antivirus.cc.iitk.ac.in (antivirus.cc.iitk.ac.in [172.31.1.102]) by mail2.iitk.ac.in (8.12.8/8.12.8) with SMTP id i59EMika013348 for ; Wed, 9 Jun 2004 19:52:45 +0530 Received: (from iceman [172.26.80.61]) by antivirus.cc.iitk.ac.in (SAVSMTP 3.1.0.29) with SMTP id M2004060919382802129 for ; Wed, 09 Jun 2004 19:38:28 +0530 Message-ID: <00de01c44e90$85458740$3d501aac@iceman> From: "Ankit Soni" To: Subject: How to change PDB into PDBQ using PyMOL Date: Thu, 10 Jun 2004 07:43:28 +0530 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_00DB_01C44EBE.9EE38480" 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 X-Spam-Status: No, hits=2.9 required=7.5 tests=DATE_IN_FUTURE_06_12, HTML_50_60,HTML_MESSAGE autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. ------=_NextPart_000_00DB_01C44EBE.9EE38480 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable HI CClers: Would someone please tell me that is PyMOL capable of changing PDB file = into PDBQ files which can be used by Autodock3 ,if yes please give the = procedure(steps) in detail. Thanks for the help and patience.. Sincerely, Ankit Soni ------=_NextPart_000_00DB_01C44EBE.9EE38480 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
HI CClers:
 
Would someone please tell me that = is PyMOL=20 capable of changing PDB file into PDBQ files which can be used by = Autodock3 ,if=20 yes please give the procedure(steps) in detail.
 
Thanks for the help and = patience..
 
Sincerely,
 
Ankit Soni
 
 
------=_NextPart_000_00DB_01C44EBE.9EE38480-- From chemistry-request@ccl.net Wed Jun 9 13:07:20 2004 Received: from mail.yourhostingaccount.com (mail.yourhostingaccount.com [38.113.1.54]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i59I7Kjq006454 for >ccl.net>; Wed, 9 Jun 2004 13:07:20 -0500 Message-Id: <200406091807.i59I7Kjq006454<>server.ccl.net> Received: server.yourhostingaccount.com ([10.1.1.1] helo=server.yourhostingaccount.com) by mail.yourhostingaccount.com with esmtp (Exim 4.34) id 1BY7Xh-0007lc-Hl for chemistry<>ccl.net; Wed, 09 Jun 2004 14:11:17 -0400 Received: from adsl-64-166-142-98.dsl.snfc21.pacbell.net ([64.166.142.98] helo=Hummer) by smtp.yourhostingaccount.com with asmtp (Exim 4.34) id 1BY7TP-00012S-Ho ; Wed, 09 Jun 2004 14:06:51 -0400 From: "Warren DeLano" >delanoscientific.com> To: "'Ankit Soni'" >iitk.ac.in>, >ccl.net> Cc: >lists.sourceforge.net> Subject: RE: How to change PDB into PDBQ using PyMOL Date: Wed, 9 Jun 2004 11:06:47 -0700 MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit X-Mailer: Microsoft Office Outlook, Build 11.0.5510 In-Reply-To: <00de01c44e90$85458740$3d501aac@iceman> X-MIMEOLE: Produced By Microsoft MimeOLE V6.00.2800.1409 Thread-Index: AcROSpSMye1LNTXAQOSE93B9eq5vKQAAPpAw X-UserInfo: dfab58b57aa3bb910bf055c23b06c5c7:c10f421fef69a2b5fe207cfa50def74f Sender: "Warren DeLano" >delanoscientific.com> Ankit, To my knowledge, no one has worked this out, but you might have better luck getting an answer on the PyMOL Users mailing list, to which I've cc'd this message. My impression is that AutoDock is facilitated using the AutoDock tools built into PMV. In principle, PyMOL could become a convenient tool for preparing input files for programs like Mead, APBS, Gromacs, Amber, etc., but that hasn't happened yet... Cheers, Warren > -----Original Message----- > From: Computational Chemistry List > [mailto:chemistry-request<>ccl.net] On Behalf Of Ankit Soni > Sent: Wednesday, June 09, 2004 7:13 PM > To: chemistry<>ccl.net > Subject: CCL:How to change PDB into PDBQ using PyMOL > > HI CClers: > > Would someone please tell me that is PyMOL capable of > changing PDB file into PDBQ files which can be used by > Autodock3 ,if yes please give the procedure(steps) in detail. > > Thanks for the help and patience.. > > Sincerely, > > Ankit Soni From chemistry-request@ccl.net Wed Jun 9 15:14:05 2004 Received: from tarrant.its.trinity.edu (tarrant.its.trinity.edu [131.194.151.206]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i59KE2iE013883 for ; Wed, 9 Jun 2004 15:14:03 -0500 X-MimeOLE: Produced By Microsoft Exchange V6.5.6944.0 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Subject: PCM differences in G98 and G03 Date: Wed, 9 Jun 2004 15:18:01 -0500 Message-ID: <650F170108F10C4D9E2B08AFCEF92CE705D1F690~at~its-tarrant.trinity.local> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: PCM differences in G98 and G03 Thread-Index: AcROXt0EoRVwsuo1QqW1vPZszfIv4w== From: "Bachrach, Steven" To: X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i59KE6iE013890 We are trying to do some solvation calculations of anions using the PCM method and have run into the following unusual problem: G98 and G03 seem to give different results for identical systems. For example, the formate anion at HF/6-31G* using PCM and the UAHF model First the G98 results: G-98 Solvent: WATER Model : PCM/UAHF, Icomp = 4 Version: MATRIX INVERSION Cavity : PENTAKISDODECAHEDRA with 60 initial tesserae ------------------------------------------------------------------------------ Nord Group Hybr Charge Alpha Radius Bonded to 1 CH sp2 0.00 1.20 1.860 O3 [d] O4 [d] 3 O sp3 -0.50 1.20 1.350 C1 [d] 4 O sp3 -0.50 1.20 1.350 C1 [d] ------------------------------------------------------------------------------ -------------- VARIATIONAL PCM RESULTS ------------- ------------------------------------------------------ (a.u.) = -188.182623 (a.u.) = -188.302955 (a.u.) = -188.304636 (a.u.) = -188.180236 (a.u.) = -188.304688 Total free energy in sol. (with non electrost.terms) (a.u.) = -188.303733 ------------------------------------------------------ (Unpol.Solute)-Solvent (kcal/mol) = -75.51 (Polar.Solute)-Solvent (kcal/mol) = -78.10 Solute Polarization (kcal/mol) = 1.50 Total Electrostatic (kcal/mol) = -76.60 ------------------------------------------------------ Cavitation energy (kcal/mol) = 6.66 Dispersion energy (kcal/mol) = -8.15 Repulsion energy (kcal/mol) = 2.09 Total non electr. (kcal/mol) = 0.60 ------------------------------------------------------ DeltaG (solv) (kcal/mol) = -76.00 ------------------------------------------------------ And now the G03 results Using the following non-standard input for PCM: scfvac radii=UAHF --- end of non-standard input. ------------------------------------------------------------------------------ United Atom Topological Model (UAHF parameters set). Nord Group Hybr Charge Alpha Radius Bonded to 1 CH sp2 0.00 1.20 1.860 O3 [d] O4 [d] 3 O sp3 -0.50 1.20 1.350 C1 [d] 4 O sp3 -0.50 1.20 1.350 C1 [d] ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UAHF (United Atom Topological Model). Polarization charges : Total charges. Charge compensation : None. -------------------------------------------------------------------- Variational PCM results ======================= (a.u.) = -188.182625 (a.u.) = -188.300917 (a.u.) = -188.302699 (a.u.) = -188.180456 (a.u.) = -188.302732 Total free energy in solution: with all non electrostatic terms (a.u.) = -188.301754 -------------------------------------------------------------------- (Unpolarized solute)-Solvent (kcal/mol) = -74.23 (Polarized solute)-Solvent (kcal/mol) = -76.73 Solute polarization (kcal/mol) = 1.36 Total electrostatic (kcal/mol) = -75.37 -------------------------------------------------------------------- Cavitation energy (kcal/mol) = 6.66 Dispersion energy (kcal/mol) = -8.15 Repulsion energy (kcal/mol) = 2.10 Total non electrostatic (kcal/mol) = 0.61 DeltaG (solv) (kcal/mol) = -74.75 -------------------------------------------------------------------- Both use the same keywords: SCRF=(PCM,SOLVENT=WATER), though G03 requires also the READ keyword and SCFVAC and RADII=UAHF at the end. Anyone have a clue as to why the total free energies in solution and delaG(solvation) are different? Thanks! Steve -- Steven Bachrach ph: (210)999-7379 Department of Chemistry fax: (210)999-7569 Trinity University 1 Trinity Place San Antonio, TX 78212 steven.bachrach~at~trinity.edu