From kallies@serv.chem.uni-potsdam.de Mon Jul 7 02:50:31 1997 Received: from hp.rz.uni-potsdam.de for kallies@serv.chem.uni-potsdam.de by www.ccl.net (8.8.3/950822.1) id CAA03118; Mon, 7 Jul 1997 02:27:39 -0400 (EDT) Received: from serv.chem.uni-potsdam.de by hp.rz.uni-potsdam.de with SMTP (1.37.109.10G/16.2) id AA207496797; Mon, 7 Jul 1997 08:26:37 +0200 Received: from pch10.chem.uni-potsdam.de by serv.chem.uni-potsdam.de (AIX 4.1/UCB 5.64/4.03) id AA22026; Mon, 7 Jul 1997 08:15:28 +0100 Date: Mon, 7 Jul 1997 08:15:28 +0100 Message-Id: <9707070715.AA22026@serv.chem.uni-potsdam.de> X-Sender: kallies@serv.chem.uni-potsdam.de X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: "B. Kallies" Subject: Definition of van Hove function (MD) Dear Colleagues, I'm wondering if anyone knows the definition of the van Hove function. I know that it is used to describe time-space correlation in MD simulations of solutions in order to calculate relaxation times of ordered structures like solvent shells. Any information would be helpful. Thanks in advance. ----------------------------------------------------- Dr. Bernd Kallies Institut fuer Physikalische und Theoretische Chemie Universitaet Potsdam Am Neuen Palais 10 14469 Potsdam GERMANY e-mail: kallies@serv.chem.uni-potsdam.de WWW : http://www.chem.uni-potsdam.de/~kallies/kallies.htm Tel : [+49] (0)331 / 977-1313 Fax : [+49] (0)331 / 977-1315 ----------------------------------------------------- From andrei@cc.nifhi.ac.ru Mon Jul 7 04:50:25 1997 Received: from netserv1.free.net for andrei@cc.nifhi.ac.ru by www.ccl.net (8.8.3/950822.1) id EAA07429; Mon, 7 Jul 1997 04:25:55 -0400 (EDT) Received: from cc.nifhi.ac.ru [193.233.8.1] by netserv1.free.net (8.6.12.C2.1/9.2s) with ESMTP id MAA27115 for ; Mon, 7 Jul 1997 12:24:35 +0400 Received: from big66.nifhi.ac.ru (big66.nifhi.ac.ru [193.233.8.4]) by cc.nifhi.ac.ru (8.6.11/8.6.9) with SMTP id MAA23845 for ; Mon, 7 Jul 1997 12:27:32 +0400 Received: by big66.nifhi.ac.ru with Microsoft Mail id <01BC8AD1.11AED640@big66.nifhi.ac.ru>; Mon, 7 Jul 1997 12:27:00 +-400 Message-ID: <01BC8AD1.11AED640@big66.nifhi.ac.ru> From: "Andrei L. Tchougreeff" To: "'chemistry@www.ccl.net'" Subject: Dinitrogen adsorption Date: Mon, 7 Jul 1997 12:26:59 +-400 MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Dear collegues, I would appreciate receiving any recent references on computer (quantum chemical) modeling of dinitrogen (N_2) adsorbtion on metal surfaces. Thank you in advance A. Tchougreeff From bradley@mail.enterprise.net Mon Jul 7 04:50:30 1997 Received: from dns0.enterprise.net for bradley@mail.enterprise.net by www.ccl.net (8.8.3/950822.1) id EAA07409; Mon, 7 Jul 1997 04:20:54 -0400 (EDT) Received: from default (ppp215.enterprise.net [194.72.195.215]) by dns0.enterprise.net (8.8.5/8.7.3) with SMTP id JAA23265; Mon, 7 Jul 1997 09:22:15 +0100 (BST) Message-Id: <199707070822.JAA23265@dns0.enterprise.net> Comments: Authenticated sender is From: "David Bradley Science Writer" To: chemed-l@atlantis.cc.uwf.edu, CHMINF-L@LISTSERV.INDIANA.EDU, CHEMISTRY@www.ccl.net Date: Mon, 7 Jul 1997 09:20:47 +0000 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Elemental Discoveries Reply-to: Bradley@enterprise.net CC: CHEMCOM@LISTSERV.ACSU.BUFFALO.EDU, MOL-DIVERSITY@LISTSERV.ARIZONA.EDU, sci.chem@public.news.demon.net, sci.chem@BABYBLUE.CS.YALE.EDU Priority: urgent X-mailer: Pegasus Mail for Win32 (v2.54) The Summer Special of Elemental Discoveries is now out - have a nose An amazing theory about how we smell is set to put noses out of joint everywhere...read on to find out why the vibrations up your nose might be more important to the sweet smell of success than picking molecular locks. http://homepages.enterprise.net/bradley/elem1.html David Bradley PS Apologies if you see this more than once ------------------------------------------------------- | David Bradley Science Writer | | Bradley@enterprise.net | | Tel/Fax +44 1223 440834 | | | | Elemental Discoveries: chemical happenings on the web | | http://homepages.enterprise.net/bradley/elem1.html | | | ------------------------------------------------------- From ccl@www.ccl.net Mon Jul 7 06:50:24 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id GAA07987; Mon, 7 Jul 1997 06:41:08 -0400 (EDT) Received: from nessie.mcc.ac.uk for mbdtsnm@hpf.ch.man.ac.uk by bedrock.ccl.net (8.8.6/950822.1) id GAA04306; Mon, 7 Jul 1997 06:41:04 -0400 (EDT) Received: from hpf.ch.man.ac.uk (actually mchhpf.ch.man.ac.uk) by nessie.mcc.ac.uk with SMTP (PP); Mon, 7 Jul 1997 11:40:45 +0100 Date: Mon, 7 Jul 1997 11:39:22 +0100 Message-Id: <2086.9707071039@hpf.ch.man.ac.uk> From: "Nathaniel (noj) Malcolm" To: eloranta@voimax.voima.jkl.fi Cc: chemistry@ccl.net In-Reply-To: <199707040830.LAA15943@voimax.voima.jkl.fi> (message from Jussi Eloranta on Fri, 4 Jul 1997 11:30:25 +0300 (EET DST)) Subject: Re: CCL:SCI-PCM solvent model Reply-To: Noj.Malcolm@man.ac.uk X-Beard: Beard v5.3 X-Child: Bethany jussi, as far as i know there have still been no 'published' accounts of the sci-pcm methods - though i assume that the theory will be very similar to the "IPCM" method which has has a couple of published references.(i don't have them handy but can get them if necessary - they should be easy enough to locate). Just out of interest i think there is a paper coming out in the Aug. 15th edition of J.Chem.Phys. from the lab of J. Tomasi which sets out a new definition of teh cavity surface in the PCM model ( i think that it will be more akin to a connolley type surface with concave parts.) noj -- Dr. Noj Malcolm Theory Group, Dept. of Chemistry, University of Manchester, Oxford Road, Manchester. M13 9PL e-mail noj.malcolm@man.ac.uk From serge@org.chem.msu.su Mon Jul 7 07:50:26 1997 Received: from org.chem.msu.su for serge@org.chem.msu.su by www.ccl.net (8.8.3/950822.1) id HAA08150; Mon, 7 Jul 1997 07:45:48 -0400 (EDT) Received: from org-qsar7.chem.msu.su (org-qsar7.chem.msu.su [158.250.48.104]) by org.chem.msu.su (8.8.5/8.8.5) with ESMTP id PAA07805 for ; Mon, 7 Jul 1997 15:45:30 +0400 (MSD) Message-Id: <199707071145.PAA07805@org.chem.msu.su> From: "Serge A. Pisarev" To: Subject: Object-oriented means for computational chemistry programming Date: Mon, 7 Jul 1997 15:47:09 +0400 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1160 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_01BC8AED.079DDE00" Content-Transfer-Encoding: 7bit This is a multi-part message in MIME format. ------=_NextPart_000_01BC8AED.079DDE00 Content-Type: text/plain; charset=Windows-1251 Content-Transfer-Encoding: 7bit Dear CCL'ers! FORTRAN still remains the main programming language of computational chemistry. But I wonder if anybody knew about the programs where methods computational chemistry and, in particular quantum mechanical (ab initio or semiempirical), MM or QM/MM force field methods are developed by means of object-oriented languages (C++ preferably). I know Hyperchem is announced to be of that kind. What else? Is there any benchmarks where their characteristics are presented as compared to FORTRAN programs? Is there any sufficient difference in the speed of computation? I will summarize the answers if it would be of interest. Thanks in advance and best regards to all Serge ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Serge A. Pisarev, PhD student, Department of Organic Chemistry, Moscow State University: Vorobievy Hills, Zip 119899, Moscow, Russia email : serge@org.chem.msu.su URL : http://org.chem.msu.su/~serge/ _______________________________________,,,_(@)_(@)_,,,_____________________ ------=_NextPart_000_01BC8AED.079DDE00 Content-Type: text/html; charset=Windows-1251 Content-Transfer-Encoding: quoted-printable

Dear CCL'ers!
FORTRAN still = remains the main programming language of computational chemistry. But =
I wonder if anybody knew about the programs where methods = computational chemistry and, in particular quantum mechanical (ab initio = or semiempirical), MM or QM/MM force field methods are developed by = means of object-oriented languages (C++ preferably). I know Hyperchem is = announced to be of that kind. What else?
Is there any benchmarks = where their characteristics are presented as compared to FORTRAN = programs? Is there any sufficient difference in the speed of = computation?
I will summarize the answers if it would be of = interest.
Thanks in advance and best regards to = all
Serge
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^= ^^^^^^^^^^^^^^^^^^
Serge A. Pisarev, PhD student, Department of = Organic Chemistry,
Moscow State University: Vorobievy Hills, Zip = 119899, Moscow, Russia
email : serge@org.chem.msu.su
URL : = http://org.chem.msu.su/~serge/
_______________________________________= ,,,_(@)_(@)_,,,_____________________

------=_NextPart_000_01BC8AED.079DDE00-- From ccl@www.ccl.net Mon Jul 7 08:50:26 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id IAA08438; Mon, 7 Jul 1997 08:42:33 -0400 (EDT) Received: from rs2.hrz.th-darmstadt.de for jaeger@ws0e.pc.chemie.th-darmstadt.de by bedrock.ccl.net (8.8.6/950822.1) id IAA06483; Mon, 7 Jul 1997 08:42:31 -0400 (EDT) Received: from ws0e.pc.chemie.th-darmstadt.de (ws0e.pc.chemie.th-darmstadt.de [130.83.138.14]) by rs2.hrz.th-darmstadt.de (8.6.12/8.6.12.1ms) with ESMTP id OAA43836 for <@rs2.hrz.th-darmstadt.de:chemistry@ccl.net>; Mon, 7 Jul 1997 14:42:31 +0200 Received: (from jaeger@localhost) by ws0e.pc.chemie.th-darmstadt.de (950413.SGI.8.6.12/950213.SGI.AUTOCF) id OAA04756 for chemistry@ccl.net; Mon, 7 Jul 1997 14:42:30 +0200 From: "Robert Jaeger" Message-Id: <9707071442.ZM4754@ws0e.pc.chemie.th-darmstadt.de> Date: Mon, 7 Jul 1997 14:42:28 -0500 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@ccl.net Subject: CCL: dieletric constant of octanol Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear Netters, does anybody know a reliable value or reference regarding the experimental value of the dielectric constant of 1-octanol? Answers will be summarized. Thanks in advance, Robert -- Robert Jaeger Voice +49-6151-16 5297/2398 Darmstadt University of Technology Fax +49-6151-16 4298 Department of Physical Chemistry I email jaeger@pc.chemie.th-darmstadt.de Petersenstr. 20, 64287 Darmstadt Germany From ccl@www.ccl.net Mon Jul 7 10:50:26 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id KAA08989; Mon, 7 Jul 1997 10:09:10 -0400 (EDT) Received: from theory.tc.cornell.edu for richard@tc.cornell.edu by bedrock.ccl.net (8.8.6/950822.1) id KAA09054; Mon, 7 Jul 1997 10:09:11 -0400 (EDT) Received: from ren.tc.cornell.edu (REN.TC.CORNELL.EDU [128.84.244.22]) by theory.tc.cornell.edu (8.8.4/8.8.3/CTC-1.0) with SMTP id KAA37694 for ; Mon, 7 Jul 1997 10:09:10 -0400 Sender: richard@TC.Cornell.EDU Message-ID: <33C0F887.41C6@tc.cornell.edu> Date: Mon, 07 Jul 1997 10:09:11 -0400 From: Richard Gillilan X-Mailer: Mozilla 2.02 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: chemistry@ccl.net Subject: [Fwd: CCL:MMFF atom typing question...] Content-Type: multipart/mixed; boundary="------------167E2781446B" This is a multi-part message in MIME format. --------------167E2781446B Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Joe: Sorry I'm responding to this so late, but I've been out of town. Perhaps Halgren has responded to you on this already. If so, I'd like to know what he said. The MMFF atom-type assignment for N1 in Imidazole in Table V, p 534 seems to be consistent with a coord. number of 3 so I've been assuming the 2 is a typo. There are also two unrelated typos in the Imidazole entry for H2 and H4 that gives them atom numers of 15 instead of 5. Another question you or others may know the answer to: The Bond-type index BT defined by Halgren on page 620 seems to have a value of either 0 or 1. There is one exception: the entry ( 4 37 58 -0.3500 #C94) in the bond-charge increment table. What does this mean? Any ideas? Richard Richard Gillilan Cornell Theory Center richard@tc.cornell.edu --------------167E2781446B Content-Type: message/rfc822 Content-Transfer-Encoding: 7bit Content-Disposition: inline Received: from www.ccl.net (www.ccl.net [128.146.36.5]) by theory.tc.cornell.edu (8.8.4/8.8.3/CTC-1.0) with ESMTP id AAA32509 for ; Sat, 5 Jul 1997 00:09:12 -0400 Received: for chemistry-request@www.ccl.net by www.ccl.net (8.8.3/950822.1) id UAA23669; Fri, 4 Jul 1997 20:30:07 -0400 (EDT) X-Authentication-Warning: www.ccl.net: ccl set sender to chemistry-request@www.ccl.net using -f Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id JAA10711; Fri, 27 Jun 1997 09:45:28 -0400 (EDT) Received: from europe.std.com for jle@world.std.com by bedrock.ccl.net (8.8.6/950822.1) id JAA00493; Fri, 27 Jun 1997 09:45:28 -0400 (EDT) Received: from world.std.com by europe.std.com (8.7.6/BZS-8-1.0) id JAA13193; Fri, 27 Jun 1997 09:45:28 -0400 (EDT) Received: by world.std.com (5.65c/Spike-2.0) id AA14968; Fri, 27 Jun 1997 09:45:27 -0400 Date: Fri, 27 Jun 1997 09:45:27 -0400 From: jle@world.std.com (Joe M Leonard) Message-Id: <199706271345.AA14968@world.std.com> To: chemistry@ccl.net Subject: CCL:MMFF atom typing question... Sender: chemistry-request@www.ccl.net Errors-To: ccl@ccl.net Precedence: bulk Status: RO X-Mozilla-Status: 0001 Folks, Looking at the Merck Molecular FF articles (J Comp Chem 17,490(1996)), I am confused by the NPYL atom type. IN the Supplementary Material, this is called a pyrrole-like N, but the table on P. 507 only indicates TWO bound atoms, rather than the three in pyrrole... Am I missing something, or is this a type in the table? Thanks in advance! Joe Leonard jle@world.std.com --- 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 --- --------------167E2781446B-- From jpollard@U.Arizona.EDU Mon Jul 7 13:50:29 1997 Received: from aruba.u.arizona.edu for jpollard@U.Arizona.EDU by www.ccl.net (8.8.3/950822.1) id NAA10263; Mon, 7 Jul 1997 13:07:38 -0400 (EDT) Received: from localhost (jpollard@localhost) by aruba.u.arizona.edu (8.8.5/8.8.5) with SMTP id KAA63694 for ; Mon, 7 Jul 1997 10:05:42 -0700 Date: Mon, 7 Jul 1997 10:05:41 -0700 (MST) From: John R Pollard To: CHEMISTRY@www.ccl.net Subject: unsubscribe Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I would like to unsubscribe from the OSC mailing list. Thank You John Pollard From ccl@www.ccl.net Mon Jul 7 15:50:30 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id OAA10828; Mon, 7 Jul 1997 14:50:38 -0400 (EDT) Received: from rune.biokemi.su.se for arne@rune.biokemi.su.se by bedrock.ccl.net (8.8.6/950822.1) id OAA20022; Mon, 7 Jul 1997 14:50:38 -0400 (EDT) Received: (from arne@localhost) by rune.biokemi.su.se (8.7/8.7) id UAA00244; Mon, 7 Jul 1997 20:50:17 +0200 (MDT) To: CHEMISTRY@ccl.net Subject: Re: CCL:FEP binding energy References: <199706262122.OAA15363@ellington.Pharmacy.arizona.edu> Mime-Version: 1.0 (generated by tm-edit 7.105) Content-Type: multipart/mixed; boundary="Multipart_Mon_Jul__7_20:50:16_1997-1" Content-Transfer-Encoding: 7bit From: Arne Elofsson Date: 07 Jul 1997 20:50:16 +0200 In-Reply-To: Soaring Bear's message of Thu, 26 Jun 1997 14:22:04 -0700 (MST) Message-ID: Lines: 37 X-Mailer: Gnus v5.4.37/XEmacs 19.15 --Multipart_Mon_Jul__7_20:50:16_1997-1 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Soaring Bear writes: > Greetings: > > > I have noticed that published studies of FEP energy calculations > of inhibitor binding are largely on a pairwise basis, comparing > small numbers of inhibitors (presumably due to computational cost). > I am interested in locating studies which have compared at least > a dozen. I would appreciate any references. Also, any > examples with structure based affinity calculation (especially > linear response approximation)? > For linear interaction energy approximations check the work of =E5qvist , for instance =C5qvist, J J.Comp CHem 17(1996), 1137 arne --Multipart_Mon_Jul__7_20:50:16_1997-1 Content-Type: text/plain; charset=US-ASCII --------------------------------------------------------------------------- If you want to send me an email, please include a password in the subject line. The password is arneelof, all other mails will be unread. --------------------------------------------------------------------------- The more I use Windows, the more I love Linux --------------------------------------------------------------------------- Arne Elofsson arne@bimbo.biokemi.su.se http://www.biokemi.su.se/~arne/ Tel:+46(0)8-161553 Dept of Biochemistry, Stockholm University Fax:+46(0)8-153679 10691 Stockholm, Sweden --Multipart_Mon_Jul__7_20:50:16_1997-1--