From friendlymail@aqua.preferred-mail.net Fri Feb 13 03:11:51 1998 Received: from aqua.preferred-mail.net for friendlymail@aqua.preferred-mail.net by www.ccl.net (8.8.3/950822.1) id CAA01898; Fri, 13 Feb 1998 02:55:02 -0500 (EST) Received: ok X-Sender: tsource@your-isp.net X-Advertisement: Click here to be removed. Date: Thu, 12 Feb 1998 13:59:25 -0500 From: Sent By Reply-To: Sent By To: friend@bulkmailer Subject: Ad: UK offer, used notebook computers for sale X-Mailer: AK-Mail 3.0b [eng] (unregistered) Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Sender: friendlymail@aqua.preferred-mail.net Message-ID: Hello, European Technology has the following notebook computers for sale, all units are used but in excellent condition with varying amounts of warranty available (at least 1 years warranty) One off very special offer ------------------------------- Toshiba Tecra 710CDT, P133, 16MB, 1.2GB, 12.1 inch TFT display (800X600), as new Only 1250 UK Pounds + Delivery and VAT Other stock units available -------------------------------- Compaq Armada 7730MT, P166MMX, 32MB, 2.1GB, 12.1 inch TFT display (1024X768), as new condition 2100 UK Pounds + Delivery and VAT ----------------- Compaq LTE 5380, P133, 16MB, 1.35GB, 12.1 inch TFT display (1024X768), as new condition 1950 UK Pounds + Delivery and VAT ----------------- Compaq LTE 5300, P133, 16MB, 1.35GB, 12.1 inch TFT display (800X600), as new condition 1950 UK Pounds + Delivery and VAT ----------------- IBM Thinkpad 760XD, P166MMX, 16MB, 3.0GB, 12.1 inch TFT display (1024X768), as new condition 2595 UK Pounds + Delivery and VAT Please note, this is just a sample. We have at lease two to three hundred portable computers in stock at any time. We also repair, part exchange, lease, rent and sell spares and accessories for all major brand name portable computers. If you are interested please email me now Regards Edward Russell From XIENING@MEENA.CC.UREGINA.CA Fri Feb 13 04:11:39 1998 Received: from veena.cc.uregina.ca for XIENING@MEENA.CC.UREGINA.CA by www.ccl.net (8.8.3/950822.1) id EAA02338; Fri, 13 Feb 1998 04:00:59 -0500 (EST) Received: from meena.cc.uregina.ca by meena.cc.uregina.ca (PMDF V5.1-9 #27364) id <01ITIA1DDGR4BEZ12V@meena.cc.uregina.ca> for chemistry@www.ccl.net; Thu, 12 Feb 1998 21:46:37 CST Date: Thu, 12 Feb 1998 21:46:37 -0600 (CST) From: "XIE, NING" Subject: adobe acrobat reader To: chemistry@www.ccl.net Message-id: <01ITIA1DE01UBEZ12V@meena.cc.uregina.ca> X-VMS-To: IN%"chemistry@www.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Good morning ! Recently we tried to download some content with molecular structures >from tetrahedron alert using adobe acrobat reader (freeware version, downloaded from the internet), we found that we could drag the picture to make it larger to see on screen but couldn't print the enlarged page. And the worst of all is that the structure would not show up on the printout. My question is: Is there a way to enlarge the content and print it out as what you see on the screen (espectially molecular structures) using the current adobe acrobat reader freeware version ? If it is not possible to do so with adobe acrobat reader is there any other software (freeware preferred) that we can achieve such purpose with? Any suggestions welcome. Thank you for your help. ========================================================================= | NING XIE Tel: (306)585-5262 (O) | | Chemistry Department (306)585-2184 (H) | | University of Regina Fax: (306)585-4894 | | Regina, SK E-Mail: xiening@meena.cc.uregina.ca | | Canada S4S 0A2 | ========================================================================= From bahraoui@cica.es Fri Feb 13 08:11:41 1998 Received: from mailgw.cica.es for bahraoui@cica.es by www.ccl.net (8.8.3/950822.1) id IAA03712; Fri, 13 Feb 1998 08:04:14 -0500 (EST) Received: from asterix.cica.es (asterix.cica.es [150.214.1.8]) by mailgw.cica.es (8.8.8/8.8.8) with ESMTP id OAA13955 for ; Fri, 13 Feb 1998 14:03:06 GMT Received: from localhost (localhost [[UNIX: localhost]]) by asterix.cica.es (8.8.8/8.8.8) with SMTP id OAA17614 for ; Fri, 13 Feb 1998 14:04:03 +0100 (MET) Date: Fri, 13 Feb 1998 14:04:02 +0100 (MET) From: Jaouad El Bahraoui Reply-To: Jaouad El Bahraoui To: chemistry@www.ccl.net Subject: stuttgart ECP to Gaussian Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hola a todos! I would appreciate if somebody can give me some help in how can I change the stuttgart Pseudopotencials format to the pseudopotencial Gaussian format many thanks. ECPs for: Ag Ag s ECP28MWB : 8 1 1.3 (8s7p6d)/[6s5p3d]-Basissatz zu PP. von Ref 12. 9.0884420 7.5407310 2.7940050 1.4801580 0.6538510 0.1244880 0.0492640 0.0160000 -1.9648132 2.7332194 0.1991148 Ag p ECP28MWB : 7 2 1.2 3.4 (8s7p6d)/[6s5p3d]-Basissatz zu PP. von Ref 12. 4.4512400 3.6752630 1.2912880 0.6525780 0.3670360 0.0756940 0.0237230 -6.0833780 6.4168543 0.7539735 0.2730597 Ag d ECP28MWB : 6 1 1.4 (8s7p6d)/[6s5p3d]-Basissatz zu PP. von Ref 12. 7.9947300 2.7847730 1.2097440 0.5053930 0.1988510 0.0660000 -0.0163876 0.2814107 0.4863264 0.3867258 *(***** end ******* \^ ^/ )@ @( +---------------------oOO--(_)----------------------------+ | Jaouad El-Bahraoui , Ph.D | +---------------------------------------------------------+ | GMDM | Tel/Fax +34-58-243186 | | Instituto de biotecnologia | jaouad@goliat.ugr.es | | Universidad de Granada | bahraoui@cica.es | | Granada, Spain | http ://www.ugr.es/~jaouad/| +----------------------Oooo--oOO--------------------------+ oooO ( ) ( ) ) / \ ( (_/ \_) ------------------------------------------------------------------------ I know you believe you understand what you think I said, but I am not sure you realize that what you heard is not what I meant. ------------------------------------------------------------------------ From mathieu@ripault.cea.fr Fri Feb 13 09:11:40 1998 Received: from nenuphar.saclay.cea.fr for mathieu@ripault.cea.fr by www.ccl.net (8.8.3/950822.1) id JAA03978; Fri, 13 Feb 1998 09:05:40 -0500 (EST) Received: from muguet.saclay.cea.fr (muguet.saclay.cea.fr [132.166.192.6]) by nenuphar.saclay.cea.fr (8.8.8/CEAnet-relay-4.0.3) with ESMTP id PAA22119 for ; Fri, 13 Feb 1998 15:04:50 +0100 (MET) Received: from cerbere.limeil.cea.fr (cerbere.bruyeres.cea.fr [132.165.76.1]) by muguet.saclay.cea.fr (8.8.8/CEAnet-relay-4.0.3) with SMTP id PAA04459 for ; Fri, 13 Feb 1998 15:04:45 +0100 (MET) Received: by cerbere.limeil.cea.fr (CEANET-1.1+) id AA05954; Fri, 13 Feb 1998 15:03:25 +0100 Received: from indre.ripault.cea.fr(132.165.32.1) by cerbere via smap id sma005948; Fri Feb 13 15:03:21 1998 Received: from ripault.cea.fr (vienne.ripault.cea.fr [132.165.32.4]) by ripault.cea.fr. (8.8.5/8.7.3) with ESMTP id PAA03672 for ; Fri, 13 Feb 1998 15:03:31 +0100 Received: from vienne.ripault.cea.fr (localhost [127.0.0.1]) by ripault.cea.fr (8.8.4/8.7.3) with SMTP id PAA02202 for ; Fri, 13 Feb 1998 15:58:03 +0100 Sender: mathieu@ripault.cea.fr Message-Id: <34E45F7B.29100AE3@ripault.cea.fr> Date: Fri, 13 Feb 1998 15:58:03 +0100 From: Didier MATHIEU Organization: CEA - Le Ripault X-Mailer: Mozilla 3.0 (X11; I; Linux 2.0.27 i586) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: Monte Carlo simulation of liquids References: <34E34E94.167E@sfu.ca> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear all, does anybody knows about FREE computer programs (preferably with source code) to carry out Monte Carlo simulations of molecular liquids ? I am also interested in programs that would allow one to simulate molecular models made of fused hard-spheres. Thank you. Should there be several relevant suggestions I would summarize them. -- Didier MATHIEU CEA - Le Ripault, BP 16 37260 Monts (France) Tel. 33(0)2.47.34.41.85 From anthony.debellis@cibasc.com Fri Feb 13 11:11:41 1998 Received: from ch.cibasc.com for anthony.debellis@cibasc.com by www.ccl.net (8.8.3/950822.1) id KAA05877; Fri, 13 Feb 1998 10:49:34 -0500 (EST) Received: by ch.cibasc.com; (5.65v3.2/1.3/10May95) id AA05252; Fri, 13 Feb 1998 16:48:15 +0100 Message-Id: <9802131548.AA05252@ch.cibasc.com> Received: by GS_MAILGW1_CHBS with Internet Mail Service (5.0.1458.49) id <163Q3GA0>; Fri, 13 Feb 1998 16:48:13 +0100 From: DEBELLIS ANTHONY MSM AD US To: Comp Chem List Post Subject: Hansen solubility parameters Date: Fri, 13 Feb 1998 16:45:00 +0100 X-Priority: 3 Mime-Version: 1.0 X-Mailer: Internet Mail Service (5.0.1458.49) Content-Type: text/plain Dear Netters, Does anyone know of any software (commercial or otherwise) which, given a structure, can calculate the three component solubility parameters as described by C.M. Hansen? Anthony D. DeBellis Ciba Specialty Chemicals anthony.debellis@cibasc.com From hdc@ctrhdc1.ct.ornl.gov Fri Feb 13 11:23:28 1998 Received: from ctrhdc1.ct.ornl.gov for hdc@ctrhdc1.ct.ornl.gov by www.ccl.net (8.8.3/950822.1) id KAA04397; Fri, 13 Feb 1998 10:12:17 -0500 (EST) Received: (from hdc@localhost) by ctrhdc1.ct.ornl.gov (8.8.5/8.8.5) id KAA11961; Fri, 13 Feb 1998 10:11:51 -0500 (EST) From: "Hank D. Cochran" Message-Id: <9802131011.ZM11959@ctrhdc1.ct.ornl.gov> Date: Fri, 13 Feb 1998 10:11:48 -0500 In-Reply-To: Didier MATHIEU "CCL:Monte Carlo simulation of liquids" (Feb 13, 3:58pm) References: <34E34E94.167E@sfu.ca> <34E45F7B.29100AE3@ripault.cea.fr> X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: Didier MATHIEU , chemistry@www.ccl.net Subject: Re: CCL:Monte Carlo simulation of liquids Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii The codes provided with the book "Computer Simulation of Liquids," by M. P. Allen and D. J. Tildesley, Oxford Science Publications, with corrections (1990) include a Monte Carlo code for hard dumb-bells. -- H. D. Cochran ------------------------------------------------------------------------ Chemical Technology Division tel 423/574-6821 Oak Ridge National Laboratory fax 423/241-4829 Bethel Valley Road email hdc@ornl.gov Oak Ridge, TN 37831-6224 (USA) http://www.ornl.gov/people/HDCochran ------------------------------------------------------------------------ "Beyond the mountain there are mountains." ------------------------------------------------------------------------ From parthi@pegasus.arc.nasa.gov Fri Feb 13 13:11:43 1998 Received: from pegasus.arc.nasa.gov for parthi@pegasus.arc.nasa.gov by www.ccl.net (8.8.3/950822.1) id MAA06679; Fri, 13 Feb 1998 12:50:27 -0500 (EST) Received: (from parthi@localhost) by pegasus.arc.nasa.gov (8.8.7/8.8.5) id JAA22920 for chemistry@www.ccl.net; Fri, 13 Feb 1998 09:50:25 -0800 (PST) Date: Fri, 13 Feb 1998 09:50:25 -0800 (PST) From: "S. Parthiban" Message-Id: <199802131750.JAA22920@pegasus.arc.nasa.gov> To: chemistry@www.ccl.net Subject: Re:CCL:adobe acrobat reader >Is there a way to enlarge the content and print it out as what you see on the screen (espectially molecular structures) > Hi... If you have SGI machine, it is very simple a) display the structure in SGI machine b) type showcase (this will invoke the showcase software) c) use "image" gizmo under the "gizmo" pull down menu d) grab the molecular structure in the showcase plate. e) you can enlarge it by pulling the corners... alternately you can use "imgworks" to enlarge if the image of the molecular structure is in standard format. (you can specifiy the % enlargement).. and grab it into showcase... f) save it in postcript format (u can find the option in the pulldown menu) g) HAPPY PRINTING!!! -parthi PS: But in this method of enlargement the resolution will become poor. From yliu@mail.wesleyan.edu Fri Feb 13 16:11:45 1998 Received: from mail.wesleyan.edu for yliu@mail.wesleyan.edu by www.ccl.net (8.8.3/950822.1) id PAA07411; Fri, 13 Feb 1998 15:37:31 -0500 (EST) Received: from dkombo.wesleyan.edu (jellyfish.chem.wesleyan.edu [129.133.20.75]) by mail.wesleyan.edu (8.8.6/8.7.3) with SMTP id PAA22732 for ; Fri, 13 Feb 1998 15:27:22 -0500 (EST) Date: Fri, 13 Feb 1998 15:27:22 -0500 (EST) Message-Id: <199802132027.PAA22732@mail.wesleyan.edu> X-Sender: yliu@wesleyan.edu X-Mailer: Windows Eudora Pro Version 2.1.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: yliu@wesleyan.edu Subject: Re: CCL:pKa calculations Dear Dr. Jan T. Pedersen, I have a program that can calculate Pka shifts of dicarboxylic acids using gerneralized born theory. I also did the calculation using delphiII from Professor Barry Honig(FDPB method) with all atom model. The paper will come out soon at J. Chem. Phys.. At 07:47 AM 2/11/98 +0100, you wrote: > >Dear CCLers, > >I am trying to calculate some pKa values for a set of small organic >analogs, I would >be interested in getting some ideas to what is out there in terms of >software that can >do this by empirical or semi-empirical methods. I am aware of one such >code the PALLAS >program from CompuDrug but I would be interested in a number of >different methods. > > -- Jan > >----------------------------------------------------------- > Dr. Jan T. Pedersen > Head of Computational Chemistry > Acadia Pharmaceuticals > Fabriksparken 58 > 2600 Glostrup, DENMARK > email : jan@Acadia-Pharm.com > phone : +45 43 29 30 05 > FAX : +45 43 29 30 30 >----------------------------------------------------------- > >--- >Administrivia: This message is automatically appended by the mail exploder: >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 >--- > > > ---------------------------------------------- Yongxing Liu Department of Chemistry Wesleyan University Middlwtown CT 06459 Telephone (860)-685-2777 Fax (860)-685-2121 E-Mail yliu@wesleyan.edu URL http://linus.chem.wesleyan.edu/yliu ---------------------------------------------- From nglover@sfu.ca Fri Feb 13 18:11:43 1998 Received: from gremlin.chem.sfu.ca for nglover@sfu.ca by www.ccl.net (8.8.3/950822.1) id SAA09383; Fri, 13 Feb 1998 18:10:08 -0500 (EST) Received: from gremlin (localhost [127.0.0.1]) by gremlin.chem.sfu.ca (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id PAA26076 for ; Fri, 13 Feb 1998 15:04:47 -0800 Sender: nick@sfu.ca Message-ID: <34E4D18E.2781@sfu.ca> Date: Fri, 13 Feb 1998 15:04:46 -0800 From: Nick Glover X-Mailer: Mozilla 3.01SGoldC-SGI (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: CCL: Switching functions and double cutoffs Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit CCLers: My recent post regarding salt-bridges and h-bonds has generated some replies concerned with my use (or lack thereof) of switching functions. Having just completed a search of the CCL archives, I note that the arguments for and against the use of switching functions in simulations of enzyme systems has received some debate. Having already received some useful replies (thanks!) I would be very interested to hear the community's opinion regarding the use of double or single cutoffs and the use, or not, of switching functions. Opinions regarding the values to be assigned to these functions would also be appreciated. The system is peptide bound to enzyme in a solvated sphere. CVFF/Discover_95 is the computational source. Nick ---------- Nick Glover Department of Chemistry Simon Fraser University 8888 University Drive Burnaby, BC V5A 1S6 Canada Tel: (604) 291-4531 Fax: (604) 291-3765 email: nglover@sfu.ca