From chemistry-request@server.ccl.net Mon Sep 30 08:11:01 2002 Received: from atcmail.atc.tcs.co.in ([203.199.176.98]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g8UCB0d13745 for ; Mon, 30 Sep 2002 08:11:00 -0400 Received: from ATCSWETANIGAM (sweta_t.atc.tcs.co.in [172.19.40.166]) by atcmail.atc.tcs.co.in (8.11.0/8.11.0) with SMTP id g8UC8IV26368 for ; Mon, 30 Sep 2002 17:38:18 +0530 Message-ID: <002e01c2687a$6ae1d8c0$a62813ac@ATCSWETANIGAM> From: "sweta nigam" To: Subject: h-bond doubt Date: Mon, 30 Sep 2002 17:40:50 +0530 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_002B_01C268A8.848490F0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4522.1200 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4522.1200 This is a multi-part message in MIME format. ------=_NextPart_000_002B_01C268A8.848490F0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable hello can u help me to find out which atom in a functional group is h-bond = acceptor or donor? is there any list like a carbon in the carboxylic acid will hav a = particular property? Thanks n Regards Sweta=20 TCS ------=_NextPart_000_002B_01C268A8.848490F0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
hello
 can u help me to find out which = atom in a=20 functional group is h-bond acceptor or donor?
is there any list  like a carbon = in the=20 carboxylic acid will hav a particular property?
 
Thanks n Regards
Sweta
TCS
------=_NextPart_000_002B_01C268A8.848490F0-- From chemistry-request@server.ccl.net Mon Sep 30 08:14:31 2002 Received: from atcmail.atc.tcs.co.in ([203.199.176.98]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g8UCEUd13799 for ; Mon, 30 Sep 2002 08:14:31 -0400 Received: from ATCSWETANIGAM (sweta_t.atc.tcs.co.in [172.19.40.166]) by atcmail.atc.tcs.co.in (8.11.0/8.11.0) with SMTP id g8UCBmV26493; Mon, 30 Sep 2002 17:41:48 +0530 Message-ID: <003701c2687a$e8382e50$a62813ac@ATCSWETANIGAM> From: "sweta nigam" To: Cc: Subject: random no.generation(doubt) Date: Mon, 30 Sep 2002 17:44:20 +0530 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0034_01C268A9.01DAE680" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4522.1200 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4522.1200 This is a multi-part message in MIME format. ------=_NextPart_000_0034_01C268A9.01DAE680 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable hello=20 can u help me to find out what r random no.generators ,plz site some = examples used in commercial software like tripos or accelrys in their = molecular dyanamics suite... Thanks n Regards Sweta=20 TCS ------=_NextPart_000_0034_01C268A9.01DAE680 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
hello
can u help me to find out what r random = no.generators ,plz site some examples used in commercial software like = tripos or=20 accelrys in their molecular dyanamics suite...
 
Thanks n Regards
Sweta
TCS
------=_NextPart_000_0034_01C268A9.01DAE680-- From chemistry-request@server.ccl.net Tue Oct 1 10:34:14 2002 Received: from guppy.vub.ac.be ([134.184.129.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g91EYDc29034 for ; Tue, 1 Oct 2002 10:34:13 -0400 Received: from mach.vub.ac.be (mach.vub.ac.be [134.184.129.3]) by guppy.vub.ac.be (8.9.1b+Sun/3.17.1.ap (guppy)) id QAA01497; Tue, 1 Oct 2002 16:34:01 +0200 (MET DST) for From: cbiot@ulb.ac.be Received: from ulb.ac.be (chimorg-pc5.ulb.ac.be [164.15.61.104]) by mach.vub.ac.be (8.9.3/3.13.3.ap (mach)) id QAA26736; Tue, 1 Oct 2002 16:34:00 +0200 (MET DST) for Sender: christophe@mach.vub.ac.be Message-ID: <3D99B389.EB5A9417@ulb.ac.be> Date: Tue, 01 Oct 2002 16:39:05 +0200 Organization: ULB X-Mailer: Mozilla 4.77 [fr] (X11; U; Linux 2.4.4-4GB i686) X-Accept-Language: en MIME-Version: 1.0 To: Liste CCL Subject: dielectric constant Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit hello, could someone tell me the value of the dielectric constant of TFE (=2,2,2-trifluoroethanol)? Best & take care Christophe B -- ******************************************************* Dr. BIOT Christophe Ingenierie Biomoleculaire, CP 165/64 Universite Libre de Bruxelles 50, Av. F. Roosevelt B-1050 Bruxelles Belgique Phone: 32-2-650 3001 Fax: 32-2-650 3606 E-mail:cbiot@ulb.ac.be http://babylone.ulb.ac.be/~christophe/ http://www.ulb.ac.be/rech/inventaire/unites/ULB163.html ******************************************************* From chemistry-request@server.ccl.net Tue Oct 1 11:21:17 2002 Received: from cuces.unisi.it ([193.205.4.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g91FLHc30121 for ; Tue, 1 Oct 2002 11:21:17 -0400 Received: from unisi.it by unisi.it (PMDF V6.0-025 #30546) id <01KN5PTLG5J4006Q75@unisi.it> for chemistry@ccl.net; Tue, 01 Oct 2002 17:21:06 +0100 (MET) Date: Tue, 01 Oct 2002 17:21:05 +0100 (MET) From: FORLI@unisi.it Subject: Exporting mols in 3D graphical formats To: chemistry@ccl.net Message-id: <01KN5PTLGT2Q006Q75@unisi.it> X-yahMAIL: YAHMAIL AXP-1.6.0 (MIME) (PMDF) (CGILIB AXP-1.6.2/OBJ) I wold like to know a easy way to manipulate molecules (expecially proteins with ribbons, and so on...) in 3d commercial graphical packages (i.e. 3D-Studio). I already tried to export structures as VRML, but often they are too big to manage (~15Mb) If someone knows some script, o coverting utility, please help me! Thanks Stefano ********************************* Forli Stefano Dip. Farmaco Chimico Tecnologico Universita' degli Studi di Siena Via Aldo Moro I-53100 Siena, Italy Phone: ++39 0577 234307 Fax: ++39 0577 234333 ********************************* From chemistry-request@server.ccl.net Tue Oct 1 11:14:37 2002 Received: from hotmail.com ([209.185.241.135]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g91FEbc30008 for ; Tue, 1 Oct 2002 11:14:37 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Tue, 1 Oct 2002 08:14:32 -0700 Received: from 141.214.17.5 by lw3fd.law3.hotmail.msn.com with HTTP; Tue, 01 Oct 2002 15:14:30 GMT X-Originating-IP: [141.214.17.5] From: "Zengjian Hu" To: chemistry@ccl.net Cc: huzengjian@hotmail.com Subject: Molecular Symmetry Date: Tue, 01 Oct 2002 15:14:30 +0000 Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 01 Oct 2002 15:14:32.0824 (UTC) FILETIME=[3EEAB780:01C2695D] Hi, CClers, Is there any softwares available which can determine the symmetry center and symmetry plane of a molecule from its 3D coordinate? Thanks, Zengjian ---------------------------------------------- Zengjian Hu, Ph. D. University of Michigan Department of Internal Medicine Division of Hemotology/Oncology 1150 W. Medical Center Drive 2423 Med. Sci I Ann Arbor, MI 48109-0934 Ph# 734-764-2537 Fax# 734-764-2532 ---------------------------------------------- _________________________________________________________________ MSN Photos is the easiest way to share and print your photos: http://photos.msn.com/support/worldwide.aspx From chemistry-request@server.ccl.net Tue Oct 1 11:37:20 2002 Received: from postoffice.mail.cornell.edu ([132.236.56.7]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g91FbKc30619 for ; Tue, 1 Oct 2002 11:37:20 -0400 Received: from cornell.edu ([128.84.182.122]) by postoffice.mail.cornell.edu (8.9.3/8.9.3) with ESMTP id LAA01916; Tue, 1 Oct 2002 11:37:16 -0400 (EDT) Sender: richard@cornell.edu Message-ID: <3D99C12C.3B50C701@cornell.edu> Date: Tue, 01 Oct 2002 11:37:16 -0400 From: Richard Gillilan X-Mailer: Mozilla 4.77 [en] (X11; U; Linux 2.4.16 i686) X-Accept-Language: en MIME-Version: 1.0 To: sweta nigam CC: chemistry@ccl.net, sankha@atc.tcs.co.in Subject: Re: CCL:random no.generation(doubt) References: <003701c2687a$e8382e50$a62813ac@ATCSWETANIGAM> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I have been using the recently-developed Mersenne Twister algorithm of Matsumoto and Nishimura (1998). Quality of random numbers is a complex and tricky business depending upon your application, but, from their paper, sounds like they have done a number of tests. Their c code is free BSD license. Have have converted it to C++ class. http://www.math.keio.ac.jp/~matumoto/emt.html Richard From chemistry-request@server.ccl.net Tue Oct 1 13:09:12 2002 Received: from laplinux.ethz.ch ([129.132.118.131]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g91H9Bc01058 for ; Tue, 1 Oct 2002 13:09:11 -0400 Received: from laplinux.ethz.ch (localhost [127.0.0.1]) by laplinux.ethz.ch (8.12.3/8.12.3/SuSE Linux 0.6) with ESMTP id g91H8wNL005679; Tue, 1 Oct 2002 19:08:58 +0200 Received: from localhost (acontini@localhost) by laplinux.ethz.ch (8.12.3/8.12.3/Submit) with ESMTP id g91H8w19005676; Tue, 1 Oct 2002 19:08:58 +0200 X-Authentication-Warning: laplinux.ethz.ch: acontini owned process doing -bs Date: Tue, 1 Oct 2002 19:08:58 +0200 (CEST) From: Alessandro Contini X-X-Sender: acontini@laplinux.ethz.ch To: FORLI@unisi.it cc: chemistry@ccl.net Subject: Re: CCL:Exporting mols in 3D graphical formats In-Reply-To: <01KN5PTLGT2Q006Q75@unisi.it> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id g91H9Cc01059 Did you tried POV-RAY? Best Alessandro Dott. Alessandro Contini Istituto di Chimica Organica, Facoltà di Farmacia Università degli Studi di Milano Via Venezian, 21 20133 Milano Tel. +390250314480 Fax +390250314476 http://users.unimi.it/istchimorg/pagconthtm.htm On Tue, 1 Oct 2002 FORLI@unisi.it wrote: > I wold like to know a easy way to manipulate molecules (expecially > proteins with ribbons, and so on...) in 3d commercial graphical packages > (i.e. 3D-Studio). I already tried to export structures as VRML, but > often they are too big to manage (~15Mb) > If someone knows some script, o coverting utility, please help me! > Thanks > > Stefano > > ********************************* > Forli Stefano > Dip. Farmaco Chimico Tecnologico > Universita' degli Studi di Siena > Via Aldo Moro > I-53100 Siena, Italy > Phone: ++39 0577 234307 > Fax: ++39 0577 234333 > ********************************* > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > From chemistry-request@server.ccl.net Tue Oct 1 13:25:43 2002 Received: from rufus.biomed.brown.edu ([128.148.53.178]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g91HPgc01778 for ; Tue, 1 Oct 2002 13:25:42 -0400 Received: from localhost (pc@localhost) by rufus.biomed.brown.edu (SGI-8.9.3/8.9.3) with ESMTP id NAA66203; Tue, 1 Oct 2002 13:25:35 -0400 (EDT) Date: Tue, 1 Oct 2002 13:25:35 -0400 From: Paul Czodrowski To: cc: Liste CCL Subject: Re: CCL:dielectric constant In-Reply-To: <3D99B389.EB5A9417@ulb.ac.be> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello Christofe, I looked it up in a diploma thesis (I didn't any reference for it... so compare "my" value with other postings) and found: 26.7 (298 K) Best regards, Paul > hello, > could someone tell me the value of the dielectric constant of TFE > (=2,2,2-trifluoroethanol)? > Best & take care _____________________________________ Paul Czodrowski Department of Molecular Pharmacology Biomedical Center Box G-B4, Brown University Providence, Rhode Island 02912 USA voice: +1 401 863 9841 _____________________________________ From chemistry-request@server.ccl.net Tue Oct 1 13:42:04 2002 Received: from ned1.sims.nrc.ca ([132.246.108.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g91Hg4c03043 for ; Tue, 1 Oct 2002 13:42:04 -0400 Received: from localhost (ps@localhost) by ned1.sims.nrc.ca (8.8.8/8.8.8) with ESMTP id NAA02278; Tue, 1 Oct 2002 13:41:50 -0400 (EDT) Date: Tue, 1 Oct 2002 13:41:50 -0400 From: Serguei Patchkovskii Reply-To: Serguei.Patchkovskii@nrc.ca To: Zengjian Hu cc: chemistry@ccl.net Subject: Re: CCL:Molecular Symmetry In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII http://www.cobalt.chem.ucalgary.ca/ps/symmetry/ On Tue, 1 Oct 2002, Zengjian Hu wrote: > Hi, CClers, > > Is there any softwares available which can determine the symmetry center > and symmetry plane of a molecule from its 3D coordinate? > > Thanks, > > Zengjian > ---------------------------------------------- > Zengjian Hu, Ph. D. > University of Michigan > Department of Internal Medicine > Division of Hemotology/Oncology > 1150 W. Medical Center Drive > 2423 Med. Sci I > Ann Arbor, MI 48109-0934 > Ph# 734-764-2537 > Fax# 734-764-2532 > ---------------------------------------------- > > > _________________________________________________________________ > MSN Photos is the easiest way to share and print your photos: > http://photos.msn.com/support/worldwide.aspx > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > --- Dr. Serguei Patchkovskii Tel: +1-(613)-991-2719 Fax: +1-(613)-947-2838 E-mail: Serguei.Patchkovskii@nrc.ca Coordinator of Modelling Software Theory and Computation Group Steacie Institute for Molecular Sciences National Research Council Canada Room 2006/8, 100 Sussex Drive Ottawa, Ontario K1A 0R6 Canada