From bear@ellington.Pharmacy.arizona.edu Thu Mar 12 12:17:24 1998 Received: from ellington.Pharmacy.arizona.edu for bear@ellington.Pharmacy.arizona.edu by www.ccl.net (8.8.3/950822.1) id MAA22212; Thu, 12 Mar 1998 12:01:46 -0500 (EST) Received: (from bear@localhost) by ellington.Pharmacy.arizona.edu (8.8.5/8.8.5) id KAA17256 for chemistry@www.ccl.net; Thu, 12 Mar 1998 10:01:46 -0700 (MST) Date: Thu, 12 Mar 1998 10:01:46 -0700 (MST) From: Soaring Bear Message-Id: <199803121701.KAA17256@ellington.Pharmacy.arizona.edu> To: chemistry@www.ccl.net Subject: CCL:MolWin - where? >where I can get the molecule drawing package + details, called MolWin? MolWin check my web pages for more modeling software SOARING BEAR bear@pharmacy.arizona.edu O-topoisomerase Computational Medicinal Chemistry 5'*: :*.* Cancer Biochemistry & Drug Design |'*. .*'| | Protein & DNA Structural Biology | | *.,* | | | currently seeking employment 3'*.DNA helix| * http://ellington.pharm.arizona.edu/~bear '***' '**' From madura@mail.cc.duq.edu Thu Mar 12 16:26:35 1998 Received: from mail.cc.duq.edu for madura@mail.cc.duq.edu by www.ccl.net (8.8.3/950822.1) id PAA24584; Thu, 12 Mar 1998 15:58:54 -0500 (EST) Received: from codger.physics.duq.edu (kahn1.chemistry.duq.edu [165.190.32.190]) by mail.cc.duq.edu (8.8.5/8.8.5) with SMTP id PAA11703; Thu, 12 Mar 1998 15:58:54 -0500 (EST) Message-Id: <199803122058.PAA11703@mail.cc.duq.edu> X-Sender: madura@mail.cc.duq.edu X-Mailer: QUALCOMM Windows Eudora Pro Version 4.0 Date: Thu, 12 Mar 1998 15:59:52 -0600 To: CHEMISTRY@www.ccl.net From: "Jeffry D. Madura" Subject: Computational Chemistry and the Classroom Symposium in Boston Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear Colleagues, I am soliciting abstracts for a symposium titled "Computational Chemistry and the Classroom" at the Boston National ACS meeting in August. Please send your abstracts to Dr. Jeffry D. Madura Department of Chemistry & Biochemistry Duquesne University 600 Forbes Ave. Pittsburgh, PA 15282-1530 The deadline for these abstracts is April 1, 1998. If you have any questions please e-mail me at madura@mail.cc.duq.edu or call me at (412) 396-4129 Sincerely, Jeffry D. Madura Department of Biochemistry & Chemistry Duquesne University 600 Forbes Ave. Pittsburgh, PA 15282-1530 Phone: (412) 396-4129 FAX: (412) 396-5683 e-mail: madura@mail.cc.duq.edu From lmoskal@emory.edu Thu Mar 12 17:17:28 1998 Received: from graf.cc.emory.edu for lmoskal@emory.edu by www.ccl.net (8.8.3/950822.1) id QAA25267; Thu, 12 Mar 1998 16:55:58 -0500 (EST) Received: from curly.cc.emory.edu (lmoskal@curly.cc.emory.edu [170.140.1.66]) by graf.cc.emory.edu (8.8.8/8.8.8) with SMTP id QAA02989 for ; Thu, 12 Mar 1998 16:55:58 -0500 (EST) Date: Thu, 12 Mar 1998 16:55:57 -0500 (EST) From: Lyudmila V Moskaleva X-Sender: lmoskal@curly.cc.emory.edu Reply-To: Lyudmila V Moskaleva To: chemistry@www.ccl.net Subject: B3LYP Raman Activities Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Subscribers: Can anyone, please, advise me on the following subject. I am doing frequencies calculations at B3LYP level in Gaussian94. For some reason, in the output I get all zeros in the place of Raman scattering Activities and Raman depolarization Ratios: 1 2 3 ?A ?A ?A Frequencies -- -549.0164 33.2578 119.9049 Red. masses -- 7.8867 2.2972 3.9523 Frc consts -- 1.4006 0.0015 0.0335 IR Inten -- 0.0177 0.0940 0.0677 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Is there any keyword or "IOP" that would force the program to calculate these parameters or does this feature only function for HF calculations? Thank you in advance for any response. Sincerely, Lyudmila Moskaleva e-mail: lmoskal@emory.edu From XIENING@MEENA.CC.UREGINA.CA Thu Mar 12 22:17:29 1998 Received: from veena.cc.uregina.ca for XIENING@MEENA.CC.UREGINA.CA by www.ccl.net (8.8.3/950822.1) id WAA26782; Thu, 12 Mar 1998 22:01:46 -0500 (EST) Received: from meena.cc.uregina.ca by meena.cc.uregina.ca (PMDF V5.1-9 #27364) id <01IULCM77DXSBF4246@meena.cc.uregina.ca> for chemistry@www.ccl.net; Thu, 12 Mar 1998 21:01:34 CST Date: Thu, 12 Mar 1998 21:01:33 -0600 (CST) From: "XIE, NING" Subject: g94w error msg To: chemistry@www.ccl.net Message-id: <01IULCM78ZSYBF4246@meena.cc.uregina.ca> X-VMS-To: IN%"chemistry@www.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Dear CCLers, I am using Gaussian94w to calculate the HOMO and LUMO energies of FeCl3-MnO4- complex with the geometries of Fe and Mn being fixed as tetrahedrom and the multiplicity assumed to be 2. After months' calculation I got the following error message: Linear equations converged to 7.926D-12 7.926D-11 after 10 iterations. SCF Done: E(UHF) = -569.187335231 a.u. after 131 cycles Convg = 0.4733D-06 1387 Fock formations. Annihilation of the first spin contaminant: S**2 before annihilation 5.6622, after 17.8277 Internal input file was deleted! Error termination via Lnk1e. Any hint? Thank you for your help. Diann From pang@dft.chem.cuhk.edu.hk Sun Mar 15 04:17:57 1998 Received: from iris.chem.cuhk.edu.hk for pang@dft.chem.cuhk.edu.hk by www.ccl.net (8.8.3/950822.1) id DAA12313; Sun, 15 Mar 1998 03:41:43 -0500 (EST) Received: from dft by iris.chem.cuhk.edu.hk via ESMTP (940816.SGI.8.6.9/940406.SGI.AUTO) for <@iris.chem.cuhk.edu.hk:chemistry@www.ccl.net> id QAA05757; Sun, 15 Mar 1998 16:42:59 +0800 Received: by dft (950511.SGI.8.6.12.PATCH526/930416.SGI.AUTO) id QAA04519; Sun, 15 Mar 1998 16:38:36 +0800 Date: Sun, 15 Mar 1998 16:38:36 +0800 (HKT) From: patrick To: chemistry@www.ccl.net Subject: electronic spatial extent Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello! In Gaussian 94, the electronic spatial extent are given. Do you know how to calculate it? Is it a span/greatest distance/diameter of electron cloud of molecule after square root of the given value? Thank you for your attention. Patrick Pang From katalin@pharma.univ-montp1.fr Fri Mar 13 10:17:34 1998 Received: from balard.pharma.univ-montp1.fr for katalin@pharma.univ-montp1.fr by www.ccl.net (8.8.3/950822.1) id KAA00007; Fri, 13 Mar 1998 10:15:19 -0500 (EST) Received: from cadenette.pharma.univ-montp1.fr (cadenette [193.51.156.105]) by balard.pharma.univ-montp1.fr (8.6.12/8.6.9) with SMTP id PAA02123 for ; Fri, 13 Mar 1998 15:58:23 +0100 Date: Fri, 13 Mar 1998 15:58:23 +0100 Message-Id: <199803131458.PAA02123@balard.pharma.univ-montp1.fr> X-Sender: katalin@balard.pharma.univ-montp1.fr (Unverified) Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable To: chemistry@www.ccl.net From: katalin@pharma.univ-montp1.fr (Katalin KESERU) X-Mailer: dear CCLers! some time ago I sent a request for methods to calculate logP values for=20 quaterner ammonium compounds. Here are the responses what I've got. thank you very much.=20 X-POP3-Rcpt: katalin@balard Return-Path: boyd@chem.iupui.edu Date: 26 Feb 1998 16:21:27 -0500 From: "Boyd" Return-Receipt-To: "Boyd" Subject: logP To: "Keseru, Katalin" Hello Katalin, Have you checked out the chapter by P.-A. Carrupt, B. Testa, and P.= Gaillard, in Reviews in Computational Chemistry, Wiley-VCH, New York, 1997, Vol. 11,= pp. 241-315. Computational Approaches to Lipophilicity: Methods and Applications. This is an excellent and complete tutorial. Also, check out the appendix in Vol. 7 of Reviews in Computational Chemistry which has the source of programs for computing logP. Au revoir, Don Donald B. Boyd, Ph.D. Research Professor of Chemistry Editor, REVIEWS IN COMPUTATIONAL CHEMISTRY Department of Chemistry Indiana University-Purdue University at Indianapolis 402 North Blackford Street Indianapolis, Indiana 46202-3274, U.S.A. Telephone 317-274-6891 Facsimile 317-274-4701 Internet boyd@chem.iupui.edu REVIEWS IN COMPUTATIONAL CHEMISTRY Home Page on the=20 World Wide Web URL http://chem.iupui.edu/rcc/rcc.html Sur le calcul dans le cas sp=E9cifique des ammoniums charg=E9s je ne connais pas d'article mais un bon d=E9but serait un papier de 1991 par P.A. Carrupt sur les acides amin=E9s: Structure lipophilicity relationships of zwitterionic amino acids Ruey-Shiuan Tsai, testa, El Tayar et P.A. Carrupt J. Chem. Soc Perkins Trans 2 1797 (1991) Vous devriez aussi consulter le chapitre 5 du volume 11 de "Reviews in computational chemistry" ( Lipkowitz, Boyd; Wiley-VCH, 1997) qui vient de sortir qui est consacr=E9 =E0 " Computational approaches to lipophilicity: methods and applications" Vous y trouverez certainement des r=E9f=E9rences int=E9ressantes --=20 Prof. Luc Morin-Allory; Modelisation Chemometric group Institut de Chimie Organique et Analytique ( ICOA); UPRES A 6005 Universit=E9 d'Orl=E9ans; BP 6759 F 45067 Orl=E9ans Cedex2 Tel +33 (0)238 41 70 42 Fax +33 (0)238 49 45 79 eMail : luc.morin-allory@univ-orleans.fr; http://www.univ-orleans.fr/SCIENCES/ICOA I'm sorry because this is in french. Original-Encoded-Information-Types: IA5-Text Priority: normal Disclose-Recipients: Prohibited Alternate-Recipient: Allowed X400-Originator: Karl.F.Moschner@unilever.com X400-Recipients: non-disclosure; Message-Id:=20 =20 <0401E34F6BA15229*/c=3DGB/admd=3Dtelemail/prmd=3DUnilever/o=3DUnilever/ou=3D= Cygnus/ou=3D ccMail/s=3DMoschner/g=3DKarl/i=3DF/@MHS> Date: 27 Feb 1998 13:05:25 Z From: Karl F Moschner To: katalin@pharma.univ-montp1.fr (IPM Return requested) Subject: Re:=20 Katalin, I'm not sure is this will help but have a look at: Moschner, K. F., and Cece, A. "Development of a General QSAR for=20 Predicting Octanol-Water Partition Coefficients and Its Application to=20 Surfactants," Environmental Toxicology and Risk Assessment - Third=20 Volume, ASTM STP 1218, Jane S. Hughes, Gregory R. Binddinger and Eugene=20 Mones, Eds., American Society for Testing and Materials, Philadelphia,=20 1995. The study includes 9 cationic (quarternaty ammonium) surfactants. Good luck! Karl X-POP3-Rcpt: katalin@balard Return-Path: howardp@syrres.com X-Sender: howardp@apollo.syrres.com Date: Fri, 27 Feb 1998 12:36:49 -0500 To: katalin@pharma.univ-montp1.fr (Katalin KESERU), chemistry@www.ccl.net From: howardp@syrres.com (Phil Howard) Subject: Re: Log P and Wat sol calc for Quats katalin, We have software that will calculate log P and water solubility for quats. See our Website. Phil Philip H. Howard, Ph.D. Phone: 315-452-8417 Environmental Sciences Center Fax: 315-452-8440 Syracuse Research Corporation Email: howardp@syrres.com 6225 Running Ridge Rd. Website http://esc.syrres.com North Syracuse, NY 13212 Hi Katalin, you might want to take a look at the ACD/ILab at http://www.acdlabs.com/ilab/ However, this service is no longer free... -- ************************************************************** Val Kulkov val@acdlabs.com Phone +1(416)368-3435 Fax +1(416)368-5596 Visit ACD/ILab at http://www.acdlabs.com/ilab/ Advanced Chemistry Development, Inc. 133 Richmond St, Suite 605, Toronto, Ontario M5H 2L3, CANADA and now some interesting references concernateing the calculation of logP=20 using molecular attributes: Moriguchi, Hirono, Nakagome, Hirano,=20 Chemical Pharmaceutical Bulletin 42(4) 976-978 1994. Bodor, Huang=20 Journal of Pharmaceutical Science 81. No3. 272-281. 1992 I've tried all of them and they give a good correlation with the=20 experimental values. Bodor, Buchwald=20 Journal of Physical Chemistry B. 101. 3404-3412. 1997. sincerly yours, katalin =20 From tcg@chem.unipune.ernet.in Sat Mar 14 09:22:31 1998 Received: from naveen.ncst.ernet.in for tcg@chem.unipune.ernet.in by www.ccl.net (8.8.3/950822.1) id IAA08002; Sat, 14 Mar 1998 08:31:21 -0500 (EST) Received: from unipune.ernet.in (unipune.ernet.in [196.1.114.1]) by naveen.ncst.ernet.in (8.6.12/8.6.6) with ESMTP id TAA02556 for ; Sat, 14 Mar 1998 19:09:55 +0530 Received: from chem.unipune.ernet.in by unipune.ernet.in (8.8.5/UNIPUNE-MAILHUB(02.04.97)) id SAA04668; Sat, 14 Mar 1998 18:53:44 -0500 (GMT) Received: by chem.unipune.ernet.in (8.7.5/SMI-SVR4) id TAA15480; Sat, 14 Mar 1998 19:08:43 -0500 Date: Sat, 14 Mar 1998 19:08:43 -0500 From: tcg@chem.unipune.ernet.in (Students of Dr. S.R. Gadre) Message-Id: <199803150008.TAA15480@chem.unipune.ernet.in> To: CHEMISTRY@www.ccl.net Subject: REFEREES WANTED! Dear Sirs and Madams : I am looking for the names of a few referees for examining my student's Ph. D. thesis. The condition is that he/she should have a formal affiliation with Physics/Biophysics Department and should have research interests in weak intermolecular interactions... as applied to biomolecules ...theoretical methods, in particular. I will be grateful for your advice. ........Shridhar Gadre From ccl@www.ccl.net Sat Mar 14 13:17:47 1998 Received: from ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id NAA10033; Sat, 14 Mar 1998 13:03:16 -0500 (EST) Received: from stork.EMBL-Heidelberg.DE (stork.EMBL-Heidelberg.DE [192.54.41.54]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id NAA11475 for ; Sat, 14 Mar 1998 13:03:14 -0500 (EST) From: Gert.Vriend@EMBL-Heidelberg.de Received: from nu (nu [192.54.41.120]) by stork.EMBL-Heidelberg.DE (8.8.4/8.8.4) with ESMTP id TAA12218 for ; Sat, 14 Mar 1998 19:03:14 +0100 (MET) Received: by nu (8.7.1) id TAA01728; Sat, 14 Mar 1998 19:03:14 +0100 (MET) Date: Sat, 14 Mar 1998 19:03:14 +0100 (MET) Message-Id: <199803141803.TAA01728@nu> MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit To: chemistry@ccl.net Subject: WHAT IF X-Mailer: VM 6.33 under Emacs 19.34.1 Questions regarding WHAT IF are best sent to: Vriend@EMBL-Heidelberg.DE We normally answer within 48 hours. Greetings Gert Vriend From aranyos@MIT.EDU Sun Mar 15 13:18:00 1998 Received: from MIT.EDU for aranyos@MIT.EDU by www.ccl.net (8.8.3/950822.1) id MAA13446; Sun, 15 Mar 1998 12:36:00 -0500 (EST) Received: from MIT.MIT.EDU by MIT.EDU with SMTP id AA01630; Sun, 15 Mar 98 12:36:26 EST Received: from curly.lms.mit.EDU by MIT.MIT.EDU (5.61/4.7) id AA13700; Sun, 15 Mar 98 12:35:35 EST Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Sun, 15 Mar 1998 12:36:02 -0500 To: chemistry@www.ccl.net From: Attila Aranyos Subject: Gaussian on PC Hi, Does anyone have some data concerning the speed of calculations on Pentium II(333Mhz) /Linux based PCs? thanks: attila From pichem@CHIMCN.UMontreal.CA Sun Mar 15 15:18:02 1998 Received: from condor.CC.UMontreal.CA for pichem@CHIMCN.UMontreal.CA by www.ccl.net (8.8.3/950822.1) id PAA13727; Sun, 15 Mar 1998 15:06:56 -0500 (EST) Received: from esi21.ESI.UMontreal.CA (esi21.ESI.UMontreal.CA [132.204.2.91]) by condor.CC.UMontreal.CA with ESMTP id PAA15119 (8.6.11/IDA-1.6); Sun, 15 Mar 1998 15:06:58 -0500 Received: (from pichem@localhost) by esi21.ESI.UMontreal.CA id PAA19067 (8.6.11/IDA-1.6); Sun, 15 Mar 1998 15:06:55 -0500 From: Piche Michelle Message-ID: <199803152006.PAA19067@esi21.ESI.UMontreal.CA> Subject: GAUSSIAN: need platform comparison To: CHEMISTRY@www.ccl.net Date: Sun, 15 Mar 1998 15:06:54 -0500 (EST) Cc: belletem@ERE.UMontreal.CA X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi, I am forwarding this request in the hopes that someone on the list has some experience answering it: > From: Michel Belletete > To: casida@chimie.umontreal.ca > Subject: gaussian 94 vs gaussian 94W > > Hi Mark, > > As we discussed before, I send you a message about Gaussian 94W. I > would like to know approximately the difference in the time of > calculation to run Gaussian 94W (windows 95 Version) on a 300 MHz > Pentium and to run Gaussian 94 on a Silicon Graphics Challenge R4000 > work station. I will mainly use Gaussian to optimize the geometry of > bithiophene and terthiophene derivatives. > > If a pentium is fast enough, what capacity of hard disk and what amount > of internal memory do you consider sufficient? > > Thanks > > Michel Belletete My fear would be that GAUSSIAN would be cache and memory limited on the Pentium when compared with an SGI with the following hardware inventory: 8 100 MHZ IP19 Processors CPU: MIPS R4400 Processor Chip Revision: 4.0 FPU: MIPS R4000 Floating Point Coprocessor Revision: 0.0 Data cache size: 16 Kbytes Instruction cache size: 16 Kbytes Secondary unified instruction/data cache size: 1 Mbyte Main memory size: 384 Mbytes, 2-way interleaved I/O board, Ebus slot 15: IO4 revision 1 Integral EPC serial ports: 4 Integral Ethernet controller: et0, Ebus slot 15 EPC external interrupts Integral SCSI controller 1: Version WD33C95A, differential, revision 1 Disk drive: unit 5 on SCSI controller 1 Disk drive: unit 4 on SCSI controller 1 Disk drive: unit 3 on SCSI controller 1 Disk drive: unit 2 on SCSI controller 1 Disk drive: unit 1 on SCSI controller 1 Integral SCSI controller 0: Version WD33C95A, single ended, revision 1 Disk drive: unit 4 on SCSI controller 0 Disk drive: unit 3 on SCSI controller 0 Disk drive: unit 2 on SCSI controller 0 Integral SCSI controller 4: Version SCIP/WD33C95A Integral SCSI controller 3: Version SCIP/WD33C95A Integral SCSI controller 2: Version SCIP/WD33C95A Tape drive: unit 6 on SCSI controller 2: DLT Disk drive: unit 4 on SCSI controller 2 Integral EPC parallel port: Ebus slot 15 VME bus: adapter 0 mapped to adapter 61 However the SGI is definitely dated at this point and it would not be hard to have a Pentium with a faster CPU. Please respond to me (casida@chimie.umontreal.ca) with a copy to Dr. Belletete (belletem@ERE.UMontreal.CA). I will try to summarize if there are sufficient interest and responses. Many thanks, -- *-------------------------------------------------------* | Mark E. Casida | | Chemistry Computing Professional/ | | Professionnel en chimie theorique | | et calcul numerique | |-------------------------------------------------------| | B-605 Pavillon principal | | Departement de chimie \_____/ | | Universite de Montreal /\0|0/\ | | Case postale 6128 | | | | | | Succursale centre-ville \/ \/ | | Montreal, Quebec H3C 3J7 -----"-"---- | | Canada | |-------------------------------------------------------| | tel: (514) 343-6111 poste/extension 3901 | | fax: (514) 343-2468 | | e-mail: casida@chimie.umontreal.ca | | or Mark.Casida@umontreal.ca | | http://www.centrcn.umontreal.ca/~casida | |-------------------------------------------------------| | === HPCnet at UdeM === | | http://www.centrcn.umontreal.ca/ | | ~casida/HPCnet.d/index.html | | === deMon Users' Home Page === | | http://www.cerca.umontreal.ca/deMon/ | *-------------------------------------------------------* From srk@engpub1.bu.edu Sun Mar 15 16:18:03 1998 Received: from engpub1.bu.edu for srk@engpub1.bu.edu by www.ccl.net (8.8.3/950822.1) id PAA13787; Sun, 15 Mar 1998 15:26:50 -0500 (EST) Received: (from srk@localhost) by engpub1.bu.edu (8.8.5/8.8.5/(BU-S-02/10/97-v1.0)) id PAA13055; Sun, 15 Mar 1998 15:26:48 -0500 (EST) From: "S. Roy Kimura" Message-Id: <199803152026.PAA13055@engpub1.bu.edu> Subject: electrostatic solvation energy of biomolecules To: chemistry@www.ccl.net Date: Sun, 15 Mar 1998 15:26:48 -0500 (EST) Cc: srk@engpub1.bu.edu (S. Roy Kimura) X-Mailer: ELM [version 2.4 PL21] MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit Dear CCLers, I have a question regarding electrostatic calculations in proteins relating to issues such as solvation, salt-bridge stability, or binding energies. I have read that different workers have had varying success in calculating electrostatic energies using the Finite-Difference Poisson-Boltzman method. However, this method suffers from the ambiguity of the dielectric constant of the protein interior which, strictly speaking, shouldn't be considered a homogeneous dielectric continuum in the first place. I was wondering if anyone has made any progress in electrostatic calculations by the full inclusion of solute motion, for instance by conducting molecular dynamics or all-atom Monte Carlo simulations. I realize that such a method will still neglect electronic polarization but will at least correctly treat the inhomogeneity of the protein interior, if it is possible to run long enough to adequately sample the full electrostatic response. Moreover, I was thinking that electronic polarization may still have a chance to be described by a dielectric constant (eps = 2 to 4) superimposed on top of the explicit solute motion which takes care of reorientational polarization. I would appreciate if anyone could point me to some papers that considers electrostatic calculations by averaging the response in MD or MC simulations. I am interested specifically in the feasibility of such calculations which must include solvent in some form (either explicitly or implicitly). I have read some of the works by Warshel, Aqvist, and King who seem to have ideas along this line; however, they chose to describe the solute and solvent through a set of variable dipoles on a grid. I am interested in knowing if it is possible to capture reorientational polarization through explicit consideration of solute atom motion. Thank you very much. S. Roy Kimura Molecular Engineering Research Laboratory Department of Biomedical Engineering email: srk@bu.edu Boston Univesrity phone: (617)353-4726 From mn1@helix.nih.gov Sun Mar 15 19:18:04 1998 Received: from helix.nih.gov for mn1@helix.nih.gov by www.ccl.net (8.8.3/950822.1) id SAA14336; Sun, 15 Mar 1998 18:22:33 -0500 (EST) Received: (from mn1@localhost) by helix.nih.gov (8.8.5/8.8.5) id SAA16691; Sun, 15 Mar 1998 18:22:34 -0500 (EST) Date: Sun, 15 Mar 1998 18:22:34 -0500 (EST) From: "M. Nicklaus" Message-Id: <199803152322.SAA16691@helix.nih.gov> To: CHEMISTRY@www.ccl.net Subject: Re: G:Gaussian on PC Cc: mn1@helix.nih.gov On Sun, 15 Mar 1998 12:36:02, Attila Aranyos wrote: > Does anyone have some data concerning the speed of calculations on > Pentium II(333Mhz) /Linux based PCs? Yes. Outstanding. For small Gaussian test jobs, it's the fastest platform we've ever seen, faster than Cray Y-MP and Cray J932se (and many others). For longer 'real-life' (DFT) jobs, CPU times are only about 50% higher than on a Cray J932se (in a one-CPU based comparison). Marc ------------------------------------------------------------------------ Marc C. Nicklaus National Institutes of Health E-mail: mn1@helix.nih.gov Bldg 37, Rm 5B29 Phone: (301) 402-3111 37 Convent Dr, MSC 4255 Fax: (301) 496-5839 BETHESDA, MD 20892-4255 USA http://rex.nci.nih.gov/RESEARCH/basic/medchem/mcnbio.htm Laboratory of Medicinal Chemistry, National Cancer Institute, & Center for Molecular Modeling, Div. of Computer Research and Technology ------------------------------------------------------------------------