From chemistry-request@server.ccl.net Wed Dec 16 11:10:04 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA02039 for ; Wed, 16 Dec 1998 11:10:04 -0500 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id AAA25517 Wed, 16 Dec 1998 00:13:44 -0500 (EST) Received: from mail.airmail.net (mail.airmail.net [206.66.12.40]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with SMTP id AAA20315 for ; Wed, 16 Dec 1998 00:13:43 -0500 (EST) Received: from morrison from [207.136.20.95] by mail.airmail.net (/\##/\ Smail3.1.30.16 #30.340) with smtp for sender: id ; Tue, 15 Dec 98 22:33:57 -0600 (CST) Message-Id: MIME-Version: 1.0 X-Mailer: Smartcode ObjectSet 1.0 From: Sam Morrison Subject: A Few Less Things To Worry About. . . Date: Tue, 15 Dec 1998 22:29:00 Organization: M Family, Ltd. 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The Morrison Family Rockwall, TX Also Available: Crystal Aloe Personal Care Products with 51% Aloe! = --=PMail:=_0382@@ehaOyld7ZgwiaTqgr3BL-- From chemistry-request@server.ccl.net Wed Dec 16 11:10:04 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA02035 for ; Wed, 16 Dec 1998 11:10:03 -0500 Received: from kanate.su.ac.th (Mail.su.ac.th [202.44.135.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id BAA25551 Wed, 16 Dec 1998 01:00:22 -0500 (EST) From: onebiz2k@usa.net Received: from 202.44.135.4 by kanate.su.ac.th (SMI-8.6/SMI-SVR4) id MAA09800; Wed, 16 Dec 1998 12:56:41 -0700 Message-Id: <199812161956.MAA09800@kanate.su.ac.th> To: chemistry@www.ccl.net Date: Wed, 16 Dec 98 00:15:35 EST Subject: Easiest Home Business Ever! Dear Friend, This is truly the EASIEST home business today! Voted as #1 Home Business TWO YEARS IN A ROW! You simply advertise a TOLL-FREE 800 number and the Company takes ALL your calls, then closes your sales and sends you a WEEKLY commission check! IT IS SO EASY! IT REALLY WORKS! CALL AND SEE FOR YOURSELF! 1-800-811-2141 Code#56530 (8am-10pm CST, Mon-Sat) Please check out my website here for more vital information: http://204.71.176.71/members6/ts2k/ I started this business about 2 months ago and here are the weekly checks I received (I have check copies to prove): WEEK 1 - $360.00 WEEK 2 - $500.00 WEEK 3 - $600.00 WEEK 4 - $800.00 WEEK 5 - $1000.00 WEEK 6 - $1200.00 This program is for REAL! No Hype! Call NOW! TOLL FREE! 1-800-811-2141 Code #56530 (8am-10pm CST, Mon-Sat.) You will be glad that you did! Thank you and have a great Holiday! With My Warmest Regards, Eric onebiz2k@usa.net http://204.71.176.71/members6/ts2k/ p.s. If you are not interested in this vital business information, please excuse my intrusion. Please click below to be removed from our list and we will never contact you again. mailto:no.more.email@usa.net?subject=remove From chemistry-request@server.ccl.net Wed Dec 16 11:10:05 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA02042 for ; Wed, 16 Dec 1998 11:10:04 -0500 Received: from karplus0.harvard.edu (tammy.harvard.edu [128.103.92.198]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA20514 Tue, 15 Dec 1998 16:59:05 -0500 (EST) Received: from topanga.harvard.edu (topanga [128.103.92.179]) by karplus0.harvard.edu (8.8.2/8.8.2) with ESMTP id RAA07603; Tue, 15 Dec 1998 17:11:02 -0500 (EST) Received: from localhost (qiang@localhost) by topanga.harvard.edu (8.8.2/8.8.2) with SMTP id QAA02927; Tue, 15 Dec 1998 16:54:33 -0500 (EST) Date: Tue, 15 Dec 1998 16:54:33 -0500 (EST) From: Qiang Cui To: "E. Lewars" cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:G:CALCULATING A RATE COSTANT In-Reply-To: <199812151757.MAA02387@alchemy.chem.utoronto.ca> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Tue, 15 Dec 1998, E. Lewars wrote: > Tued 1998 Dec 15 > > Subject: Calculating rate constant > > Hello, > Has anyone any suggestions for a fairly easy way to calculate a rate constant > using Gaussian? I want to avoid the intricacies of RRKM theory and just get > a k_rate accurate to within a factor of, say, 10. For example, consider > > HNC ---> HCN > > At some temp T HNC in, say, the gas phase (or nonpolar solvent?) has a > certain halflife (=ln2/k_r). It's easy to calculate a good number for the > activation energy, but what's a simple way to estimate a realistic k_r (and > thus t_1/2)? First of all, you will need a reasonably accurate barrier height and reaction coordinate. I guess u will need to push your method a little bit to get it right for the particular HNC/HCN system, 'cause you are breaking the triple bond and electron correlation effect should be significant. But there should be enough data in the literature, 'cause it's one of the favorable system for people doing quantum dynamics. Read some paper from Prof. J. Bowman, who did CCSD(T) level PES and some complex L2 etc. as well. As to the isomeration rate constant, I guess a decent approach is VTST with semi-classical tunneling, 'cause tunneling should be significant for your system. You can also try the approximate instaton approach, which appear to be rather accurate as well for tunneling splittings and rate constant etc. Any way, POLYRATE and DOIT are the program packages for the above two approaches, respectively. Finally, as mentioned above, if you want to push the limit, do the quantum mechanical calculations. The paper by Bowman and co-workers should be very useful references. Good luck. > > Thanks > E. Lewars > ================ > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: chemistry-request@www.ccl.net > -- Original Sender From: Address: elewars@alchemy.chem.utoronto.ca > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > ___________________________________________________________________________ Qiang Cui Dept. of Chem. _ __..-;''`--/'/ /.',-`-. Harvard Univ. (`/' ` | \ \ \\ / / / / .-'/`,_ 12 Oxford St., /'`\ \ | \ | \| // // / -.,/_,'-, Cambridge, MA 02138 /<7' ; \ \ | ; ||/ /| | \/ |`-/,/-.,_,/') (617)-495-8997 / _.-, `,-\,__| _-| / \ \/|_/ | '-/.;.\' (617)-495-1775 `-` f/ ; / __/ \__ `/ |__/ | Fax: (617)-496-3204 `-' | -| =|\_ \ |-' | http://yuri.harvard.edu/~qiang __/ /_..-' ` ),' // ((__.-'((___..-'' \__.' 805 Mt. Auburn Street Apt. 35 Watertown, MA 02472 (617)-926-6027 __________________________________________________________________________ From chemistry-request@server.ccl.net Wed Dec 16 11:10:08 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA02060 for ; Wed, 16 Dec 1998 11:10:07 -0500 Received: from chemistry.leeds.ac.uk (chmsun1.leeds.ac.uk [129.11.12.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA08731 Tue, 15 Dec 1998 09:45:46 -0500 (EST) Received: from [129.11.12.138] (chmmac37.leeds.ac.uk [129.11.12.138]) by chemistry.leeds.ac.uk (8.8.8/8.8.8) with ESMTP id OAA23523 for ; Tue, 15 Dec 1998 14:45:41 GMT Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Sender: darrena@chem.leeds.ac.uk Message-Id: Date: Tue, 15 Dec 1998 14:45:11 +0000 To: chemistry@www.ccl.net From: Darren Andrews Subject: DFT and intermolecular interactions Dear all, Has anybody published a definitive investigation of the accuracy of intermolecular energies/geometries/properties using DFT? I want to calculate the energy of interaction and lowest energy geometry between two relatively large molecules for which MP2 or higher is out of the question. Darren Andrews. PostGraduate Student, School of Chemistry, University of Leeds, Leeds. LS2 9JT. England. Darrena@chem.leeds.ac.uk Tel: 0113 233 6594. Fax: 0113 233 6565. From chemistry-request@server.ccl.net Wed Dec 16 11:10:07 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA02056 for ; Wed, 16 Dec 1998 11:10:07 -0500 Received: from dfw-ix6.ix.netcom.com (dfw-ix6.ix.netcom.com [206.214.98.6]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA10464 Tue, 15 Dec 1998 10:19:00 -0500 (EST) Received: (from smap@localhost) by dfw-ix6.ix.netcom.com (8.8.4/8.8.4) id JAA25398 for ; Tue, 15 Dec 1998 09:18:28 -0600 (CST) Received: from bst-ma6-02.ix.netcom.com(205.186.73.194) by dfw-ix6.ix.netcom.com via smap (V1.3) id rma025355; Tue Dec 15 09:17:55 1998 Received: by localhost with Microsoft MAPI; Tue, 15 Dec 1998 10:20:52 -0500 Message-ID: <01BE2814.97E0C660.kmtakita@knowledgefoundation.com> From: Kim Takita To: "'Computational Chemistry List (CCL)'" Subject: Combinatorial Chemistry final announcement Date: Fri, 11 Dec 1998 17:58:02 -0500 X-Mailer: Microsoft Internet E-mail/MAPI - 8.0.0.4211 Encoding: 41 TEXT, 52 UUENCODE X-MS-Attachment: WINMAIL.DAT 0 00-00-1980 00:00 Final Announcement & Call for Posters http://www.knowledgefoundation.com/events.html How to Effectively Utilize Combinatorial Approaches for New Materials Discovery January 21-22, 1999 * San Jose, California Polymers * Catalysis * Electronic Materials * Successful Case Studies * Hurdles to Overcome * Analytical Considerations * Automation * Ultra-Fast Assays * Latest Data and Insights from Industrial, Government and Academic Researchers * Interactive Discussion Sessions * Targets for Opportunity * Benchmarking and Comparative Technology Review * Chemometric techniques and mathematical models * "Combination" approaches vs. "Pure" Combi-Chem * Informal Networking Opportunities with Potential Research Partners and Collaborators For more information, please visit our web-site http://www.knowledgefoundation.com/events.html or contact me at kmtakita@knowledgefoundation.com with your mailing address and I will forward to you the conference brochure. Sincerely, Kim Takita ------------------------------------------------------------------------ ---------- Kim Takita Vice President The Knowledge Foundation, Inc. 101 Merrimac Street Boston, MA 02114 Phone: 617-367-7979 ext. 202 Fax: 617-367-7912 E-Mail: kmtakita@knowledgefoundation.com http://www.knowledgefoundation.com begin 600 WINMAIL.DAT M>)\^(C0/`0:0" `$```````!``$``0>0!@`(````Y 0```````#H``$(@ <` M& ```$E032Y-:6-R;W-O9G0@36%I;"Y.;W1E`#$(`0V ! `"`````@`"``$$ MD 8`> $```$````,`````P``, (````+``\.``````(!_P\!````A@`````` M``"U.\+ +'<0&J&\" `K*E;"%0```'C&D]"6&=(1I%\`X)@!V;'D@P`````` M`($K'Z2^HQ 9G6X`W0$/5 (`````0V]M<'5T871I;VYA;"!#:&5M:7-T`' ``0```"L```!#;VUB:6YA=&]R:6%L($-H96UI2!F:6YA M;"!A;FYO=6YC96UE;G0```(!<0`!````%@````&^)5FTN0?O5F>0XA'2I%\` MX)@!V;$``!X`'@P!````!0```%--5% `````'@`?# $````A````:VUT86MI M=&% :VYO=VQE9&=E9F]U;F1A=&EO;BYC;VT``````P`&$*RI;N,#``<07P0` M`!X`"! !````90```$9)3D%,04Y.3U5.0T5-14Y4)D-!3$Q&3U)03U-415)3 M2%144#HO+U=75TM.3U=,141'149/54Y$051)3TY#3TTO159%3E132%1-3$A/ M5U1/149&14-4259%3%E55$E,25I%0T\``````@$)$ $```!J! ``9@0``*X' M``!,6D9UO\B\M@,`"@!R8W!G,3(U_C(`_P(&`J0#Y 7K`H,`4!,#5 (`8V@* MP'-E=/XR!@`&PP*##E #U0<3`H,6,Q _$4=P80@5260;&EZ90J% MOPA0!M ?X2AP!R(4,' 7,+IO`-!H!Y$A<@?"326 =P9Q!T $($0$``6@)C!R M:GD*A4H`<'4*P"E ,@`Q+3(R+" Q.;DN\" J!@(MX"' 92[ [R$A!I %L ,` M80J%(; I,/\'@!*@+R$A( &0*3 `D#%RWD4DX"C@`V #`&,L2 J%LPJ%+S%U M8R"0!!!F(\''(2 2L 8`='5D") B%G4O,$@(<&0DX 0@*'%/?RU!)>$IQB\P M(# QX2608S\@`0A0`($$@26#-AA!=4\H< # )9(T)U5L,K!AK"U&-7 %0$$$ M$&$9P*TT)TPL83Q!1#'!( !PZ&0@20"!9R/P*[$#8;D^461U&= '(B[ 1RTR MMFX@LSXB03C@#G!M,O'U"H52!Y!E"L K@2('+S#_/F AX0#0*/(LXS]P`) " M(/<&441#-AA4"L E$#["!;'.3RLP&K$@<&ET+78O,$Y""? 2< # #Y M2:%I<0I0!" ^(CK12S'?)8$XX@1B,YM%_>5"-Y6L(`P"F!2%)\9&0;$ 01/B-4 M$2%$=_\+$2AB9I$H8"N08/(HP!L0N2"!(&(#8!)P4($N,[Q>4PN () ;$"DP M+ J%2_\'<$6A8X(*CPN1$[(GF K[X13B,3<@+7#_<@]S'V]T+W4+;(]O158- MX#604*]GD3EA`C!O151ID4MCYF]8@5Y6+L ^8&-J]AXP,7\%T 20!1 `P36A M"=%X9D)3(<%9LDU!8+ P+G Q"C0PEF@"(&4Z(#:1<, M,S9^X#;T5<_X./;T4%&C$`A] ` M``,`$! ``````P`1$ ````! ```#T` 6`0````$``````````P`--/TW``#8UIG0 ` end From chemistry-request@server.ccl.net Wed Dec 16 11:42:28 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA02490 for ; Wed, 16 Dec 1998 11:42:27 -0500 Received: from gatekeeper.tripos.com (gatekeeper.tripos.com [38.154.18.254]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id LAA04987 Wed, 16 Dec 1998 11:39:44 -0500 (EST) Received: (from uucp@localhost) by tripos.com (SMI-8.6) id KAA04969 for <@firewall.tripos.com:chemistry@www.ccl.net>; Wed, 16 Dec 1998 10:38:18 -0600 Received: from elara.tripos.com(192.160.145.60) by gatekeeper.tripos.com via smap (4.1) id xma004919; Wed, 16 Dec 98 10:37:19 -0600 Received: from tripos.com (thebe [192.160.145.47]) by tripos.com (980919.SGI.STAND) via ESMTP id KAA46997 for ; Wed, 16 Dec 1998 10:37:19 -0600 (CST) Sender: dlarson@elara.tripos.com Message-ID: <3677E1BF.4C5F3D44@tripos.com> Date: Wed, 16 Dec 1998 10:37:19 -0600 From: David Larson Reply-To: bclark@tripos.com Organization: Tripos, Inc. X-Mailer: Mozilla 4.5 [en] (X11; I; IRIX 6.3 IP32) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Re: CCL:Enhancing CoMFA: free program release References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Arthur Wang recently posted a message to CCL announcing avaiability of SPL programs which "improve" CoMFA analyses by exhaustively searching the possible orientations and placements of molecules on the lattice and using that which gives the highest q^2. Users should be aware that when this is done, that highest q^2 ceases to be a valid test statistic for the significance of the model and no longer accurately reflects the expected external predictivity, just as is the case for variable selection methods in general( see U Norinder J. Chemonetrics 1996, 10, 95-105 and recent reports by other groups). This is because compounds are no longer completely "left out" of the analysis - each contributes to identifying the highest q^2. A lattice shift represents a random perturbation of the CoMFA descriptors. Though neither the highest nor the lowest q^2 value are of interest in and of themselves, the AOS and APS programs may nonetheless be useful for determining the distribution of values and hence how robust a particular model (the scheme used to align each molecule with the others) is. When this is done, however, the appropriate test statistic is the median or mode q^2 or, better, the mean cross-validated standard error and the q^2 calculated therefrom. Lattice placements which give q^2 values at either extreme - high or low - are misleading and therefore undesirable. It turns out, however, that good representative lattice orientations can reliably be obtained simply by applying ORIENT BEST to a prototypical molecular (usually the most extended of the more active compounds) and aligning other molecules in the training set on that prototype (RD Clark, M Cline & TW Heritage (1998) Making 3D QQSAR Both Simple and Robust, 215 ACS Natl Meeting, Abstract COMP 057). In fact, this is now the default option in the DATABASE ALIGNMENT dialog in SYBYL QSAR. Bob Clark Tripos Inc. 1699 S. Hanley Road St. Louis MO 63144 bclark@tripos.com From chemistry-request@server.ccl.net Wed Dec 16 12:08:12 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA02706 for ; Wed, 16 Dec 1998 12:08:12 -0500 Received: from bioc1.msi.com (bioc1.msi.com [146.202.0.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id MAA05820 Wed, 16 Dec 1998 12:05:27 -0500 (EST) Received: by bioc1.msi.com (931110.SGI/930416.SGI) for chemistry@www.ccl.net id AA00084; Wed, 16 Dec 98 09:04:33 -0800 Received: from mica.msi.com(146.202.6.217) by bioc1.msi.com via smap (V2.0) id xma000079; Wed, 16 Dec 98 09:04:15 -0800 Received: from johnw-pc2.msi.com ([146.202.25.100]) by mica.biosym.com.msi.com (4.1/SMI-4.1) id AA11131; Wed, 16 Dec 98 09:07:55 PST Received: by johnw-pc2.msi.com with Microsoft Mail id <01BE28D4.4B3E3B60@johnw-pc2.msi.com>; Wed, 16 Dec 1998 09:13:07 -0800 Message-Id: <01BE28D4.4B3E3B60@johnw-pc2.msi.com> From: John Wintersteen To: "'chemistry@www.ccl.net'" Subject: CCL: WebLab ViewerPro 3.2 from Molecular Simulations Inc. Date: Wed, 16 Dec 1998 09:13:05 -0800 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id MAA02707 Dear CCL, Molecular Simulations Inc. is pleased to announce the release of the WebLab ViewerPro 3.2, the latest version of our popular desktop 3D visualization and molecular communication software. In conjunction with this release, we would like to extend a special offer on purchases made through our on-line store. Place your WebLab ViewerPro 3.2 web order before January 1, 1999 and receive a 15% discount off the list price. With your credit card you can order up to 10 copies and receive your software electronically. To order your copy, please visit our web site at: http://www.msi.com/viewer Here is a list of some of the features new in version 3.2: - OLE Automation (integrate your own applications with the ViewerPro) - Enhanced scripting capability (control the ViewerPro from a web page) - Data Table (spreadsheet like view of molecular data) - Chain Tool for drawing chains of atoms - Annotation Tool for inserting text - Fuse command for joining fragments - New clean options - Stereochemistry markers (relative, unknown) - Inversion of atom, bond, and molecule stereochemistry - Enhanced print quality control - Enhanced query editing The implementation of OLE automation and the enhanced scripting capabilities has greatly improved the ViewerPro's usefulness. The new Data Table has also been well received as a significant enhancement to usability. This is a limited time offer so place your WebLab ViewerPro order today. Sincerely, WebLab Viewer Team Molecular Simulations Inc. http://www.msi.com/viewer From chemistry-request@server.ccl.net Wed Dec 16 12:46:15 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA02748 for ; Wed, 16 Dec 1998 12:46:14 -0500 Received: from kanate.su.ac.th (Mail.su.ac.th [202.44.135.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id MAA06987 Wed, 16 Dec 1998 12:43:31 -0500 (EST) From: topbiz2k@usa.net Received: from 202.44.135.4 by kanate.su.ac.th (SMI-8.6/SMI-SVR4) id AAA27777; Thu, 17 Dec 1998 00:40:20 -0700 Message-Id: <199812170740.AAA27777@kanate.su.ac.th> To: chemistry@www.ccl.net Date: Wed, 16 Dec 98 11:52:20 EST Subject: Easiest Home Business Ever! Dear Friend, This is truly the EASIEST home business today! Voted as #1 Home Business TWO YEARS IN A ROW! You simply advertise a TOLL-FREE 800 number and the Company takes ALL your calls, then closes your sales and sends you a WEEKLY commission check! IT IS SO EASY! IT REALLY WORKS! CALL AND SEE FOR YOURSELF! 1-800-811-2141 Code#56530 (8am-10pm CST, Mon-Sat) Please check out my website here for more vital information: http://204.71.176.71/members6/ts2k/ I started this business about 2 months ago and here are the weekly checks I received (I have check copies to prove): WEEK 1 - $360.00 WEEK 2 - $500.00 WEEK 3 - $600.00 WEEK 4 - $800.00 WEEK 5 - $1000.00 WEEK 6 - $1200.00 This program is for REAL! No Hype! Call NOW! TOLL FREE! 1-800-811-2141 Code #56530 (8am-10pm CST, Mon-Sat.) You will be glad that you did! Thank you and have a great Holiday! With My Warmest Regards, Eric topbiz2k@usa.net http://204.71.176.71/members6/ts2k/ p.s. If you are not interested in this vital business information, please excuse my intrusion. Please click below to be removed from our list and we will never contact you again. mailto:no.more.email@usa.net?subject=remove From chemistry-request@server.ccl.net Wed Dec 16 16:24:27 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA02892 for ; Wed, 16 Dec 1998 16:24:27 -0500 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA24219 Wed, 16 Dec 1998 16:21:43 -0500 (EST) Received: from europe.std.com (europe.std.com [199.172.62.20]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id QAA28818 for ; Wed, 16 Dec 1998 16:21:40 -0500 (EST) Received: from world.std.com by europe.std.com (8.7.6/BZS-8-1.0) id QAA16835; Wed, 16 Dec 1998 16:21:32 -0500 (EST) Received: by world.std.com (TheWorld/Spike-2.0) id AA08609; Wed, 16 Dec 1998 16:21:32 -0500 Date: Wed, 16 Dec 1998 16:21:32 -0500 From: jle@world.std.com (Joe M Leonard) Message-Id: <199812162121.AA08609@world.std.com> To: chemistry@ccl.net Subject: Seeking references... Folks, What is/are the references for the Amber 4.0 forcefield - the one which preceded the Cornell et al paper in 1995? I'd appreciate any guidance/pointers! Thanks in advance... Joe Leonard jle@world.std.com