From chemistry-request@server.ccl.net Mon Jan 28 04:57:50 2002 Received: from dux1.tcd.ie ([134.226.1.23]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0S9vnc12744 for ; Mon, 28 Jan 2002 04:57:50 -0500 Received: from ntserver-e2w2.tcd.ie (ntserver-e2w2.tcd.ie [134.226.1.65]) by dux1.tcd.ie (Postfix) with ESMTP id 53B21596 for ; Mon, 28 Jan 2002 09:57:40 +0000 (GMT) X-WebMail-UserID: wallacei Date: Mon, 28 Jan 2002 09:57:40 +0000 Sender: wallacei From: wallacei To: chemistry@ccl.net X-EXP32-SerialNo: 00003180 Subject: CCL: Log P programmes Message-ID: <3C5656A9@ntserver-e2w2.tcd.ie> Mime-Version: 1.0 Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: 7bit X-Mailer: WebMail (Hydra) SMTP v3.61.08 Hi all, I was wondering if any one knew of a good ,free, program to calculate Log P. Is there any program out there that will calculate the classical Hansch Parameters? Thanks Iain From chemistry-request@server.ccl.net Mon Jan 28 05:05:29 2002 Received: from ribotargets.com ([194.129.39.11]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0SA5Tc12968 for ; Mon, 28 Jan 2002 05:05:29 -0500 Received: from szilva (helo=localhost) by echo.ribotargets.com with local-esmtp (Exim 3.13 #1) id 16V89T-0001MB-00; Mon, 28 Jan 2002 09:32:35 +0000 Date: Mon, 28 Jan 2002 09:32:35 +0000 (GMT) From: Szilveszter Juhos To: Hong cc: chemistry@ccl.net Subject: Re: CCL:3-D fast sine-transform In-Reply-To: <02012519223102.08110@yang3.chem.duke.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Fri, 25 Jan 2002, Hong wrote: > I wonder whether there are more efficient implimentations. http://www.fftw.org/ is a quite a good one (at least some people who I trust are using it and told it is OK :). Szilva From chemistry-request@server.ccl.net Mon Jan 28 05:52:35 2002 Received: from mail.crs4.it ([156.148.1.33]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0SAqZc13914 for ; Mon, 28 Jan 2002 05:52:35 -0500 Received: from mercurio.crs4.it (mercurio.crs4.it [156.148.4.11]) by mail.crs4.it (Postfix) with SMTP id C125C10CD for ; Mon, 28 Jan 2002 12:06:07 +0100 (MET) Sender: ronzitti@crs4.it Message-ID: <3C55305E.60AA@crs4.it> Date: Mon, 28 Jan 2002 12:05:02 +0100 From: Cristina Ronzitti X-Mailer: Mozilla 3.01Gold (X11; I; HP-UX B.10.20 9000/778) MIME-Version: 1.0 To: chemistry@ccl.net Subject: short-range forces calculation accuracy Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, I'm using the Dreiding forces field for a molecular dynamics simulation implemented by DL_POLY.... With my cutoff, the calculation accuracy of electrostatic forces is very good,but for the other forces is not so... Any suggestion to resolve my problem? Thanks in advance to all for each help, Cristina -- ____________________________________________________________________ Cristina Ronzitti Degree: final-year in chemistry Chemical Processes and Material Modelling Area - Fuel Cells Project CRS4 - VI strada ovest - Z.I. - Macchiareddu - UTA - Cagliari FAX:+39-070-2796216 ____________________________________________________________________ From chemistry-request@server.ccl.net Mon Jan 28 06:03:38 2002 Received: from leonardo.area.mi.cnr.it ([155.253.1.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0SB3cc14383 for ; Mon, 28 Jan 2002 06:03:38 -0500 Received: from ico.mi.cnr.it (goldrake.ico.mi.cnr.it [155.253.7.90]) by leonardo.area.mi.cnr.it (8.11.2/8.11.2) with ESMTP id g0SB3VB144425 for ; Mon, 28 Jan 2002 12:03:31 +0100 (CET) Sender: giorgio@leonardo.area.mi.cnr.it Message-ID: <3C552FA9.801AD0A6@ico.mi.cnr.it> Date: Mon, 28 Jan 2002 12:02:01 +0100 From: giorgio colombo X-Mailer: Mozilla 4.76C-SGI [en] (X11; U; IRIX 6.5 IP32) X-Accept-Language: en MIME-Version: 1.0 To: "chemistry@ccl.net" Subject: tex question Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit hi all, we are desperately looking for a .bst or .sty file to set the references of a paper in the style of "angewandte chemie" or "chemistry: an european journal" Can somebody give us suggestions on how (or where) to get these files? Thanks a lot giorgio From chemistry-request@server.ccl.net Mon Jan 28 04:03:20 2002 Received: from hotmail.com ([64.4.19.190]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0S93Kc11667 for ; Mon, 28 Jan 2002 04:03:20 -0500 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Mon, 28 Jan 2002 01:03:11 -0800 Received: from 155.253.7.90 by lw12fd.law12.hotmail.msn.com with HTTP; Mon, 28 Jan 2002 09:03:10 GMT X-Originating-IP: [155.253.7.90] From: "Leonardo Manzoni" To: chemistry@ccl.net Subject: Bibtex format Date: Mon, 28 Jan 2002 10:03:10 +0100 Mime-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1; format=flowed Message-ID: X-OriginalArrivalTime: 28 Jan 2002 09:03:11.0019 (UTC) FILETIME=[9C4E97B0:01C1A7DA] Dear All, I am looking for a bibtex formatting file, to format the references of an article according to the rules of Angewandte chemie or Chemistry an European Journal. Can somebody help me and point me somewhere where i can find it? thanks Leo _________________________________________________________________ Fai parte anche tu del pił grande servizio di posta elettronica del mondo con MSN Hotmail. http://www.hotmail.com/it From chemistry-request@server.ccl.net Mon Jan 28 07:45:31 2002 Received: from igc.phys.chem.ethz.ch ([129.132.218.130]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0SCjUc17406 for ; Mon, 28 Jan 2002 07:45:30 -0500 Received: from humagne.ethz.ch (humagne [129.132.218.162]) by igc.phys.chem.ethz.ch (8.11.4/8.11.4) with ESMTP id g0SCj7l22669 for ; Mon, 28 Jan 2002 13:45:08 +0100 (MET) Received: (from portmann@localhost) by humagne.ethz.ch (8.11.4/8.11.4) id g0SCjPp14155 for chemistry@ccl.net; Mon, 28 Jan 2002 13:45:25 +0100 (MET) Date: Mon, 28 Jan 2002 13:45:25 +0100 (MET) Message-Id: <200201281245.g0SCjPp14155@humagne.ethz.ch> From: Stefan Portmann Reply-To: info@watoc02.ch Subject: WATOC'02: Call for Contributions Content-Type: text Dear Madam or Sir Don't miss the opportunity to give a talk at the 6th WORLD CONGRESS OF THEORETICALLY ORIENTED CHEMISTS (WATOC'02) August 4-9, 2002, Palazzo dei Congressi, Lugano, Switzerland Theory, Computation and Information Science in Chemistry, Biochemistry and Materials Science FINAL CALL FOR ORAL CONTRIBUTIONS Abstracts for oral or poster presentations can be submitted through the WATOC'02 Webserver (http://www.watoc02.ch). There are 60 slots open for oral presentations. A special effort will be made to ensure optimal visibility for the posters. DEATH LINE FOR SUBMITTING ABSTRACTS FOR ORAL PRESENTATIONS IS J A N U A R Y 31, 2002 ! More information as well as electronic registration and accommodation booking are available at http://www.watoc02.ch. We are looking forward to see you in Lugano. Hans Peter Luethi and Stefan Portmann ETH Zurich From chemistry-request@server.ccl.net Mon Jan 28 06:55:32 2002 Received: from d12lmsgate.de.ibm.com ([195.212.91.199]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0SBtVc15605 for ; Mon, 28 Jan 2002 06:55:31 -0500 Received: from d12relay02.de.ibm.com (d12relay02.de.ibm.com [9.165.215.23]) by d12lmsgate.de.ibm.com (1.0.0) with ESMTP id MAA120792; Mon, 28 Jan 2002 12:55:19 +0100 Received: from d13ml006 (d13ml006.ch.ibm.com [9.13.8.67]) by d12relay02.de.ibm.com (8.11.1m3/NCO v5.01) with ESMTP id g0SBud138608; Mon, 28 Jan 2002 12:56:39 +0100 Subject: CPMD V3.5 code To: psik-network@dl.ac.uk, simu@physinfo.ulb.ac.be, chemistry@ccl.net X-Mailer: Lotus Notes Build M11_11052001 Beta 4 November 05, 2001 Message-ID: From: "Alessandro Curioni" Date: Mon, 28 Jan 2002 12:55:08 +0100 X-MIMETrack: Serialize by Router on D13ML006/13/M/IBM(Release 5.0.8 |June 18, 2001) at 28/01/2002 12:55:10 MIME-Version: 1.0 Content-type: text/plain; charset=us-ascii Announcement: The CPMD program (ab-initio Molecular Dynamics program, developed by J. Hutter, M. Parrinello et al, copyright IBM Corp and MPI Stuttgart) is now available directly on the www (source code in its latest version 3.5) at www.cpmd.org Any non-profit organization can obtain a free licence there. Your cpmd.org team. From chemistry-request@server.ccl.net Mon Jan 28 10:38:19 2002 Received: from syrres.com ([204.168.121.242]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0SFcIc22338 for ; Mon, 28 Jan 2002 10:38:18 -0500 Message-Id: <4.3.1.2.20020128101700.01de9d90@apollo.syrres.com> Date: Mon, 28 Jan 2002 10:38:05 -0500 To: chemistry@ccl.net From: Phil Howard Subject: Re: CCL:Log P programmes In-Reply-To: <3C5656A9@ntserver-e2w2.tcd.ie> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed The LOGKOW program developed at Syracuse Research Corporation is now free > from the U.S. EPA website http://www.epa.gov/oppt/exposure/docs/episuitedl.htm along with a number of other programs for MP, BP, VP, Henry's Law constant and a number of environmental fate processes (biodegradation, atmospheric oxidation, hydrolysis, etc.). LOGKOW is one of the more accurate fragment constant programs (e.g., see Tetko et al., J. Chem. Inf. Comput. Sci. 41: 1407-1421, 2001; W.M. Meylan and P.H. Howard. Atom/Fragment contribution method for estimating octanol-water partition coefficients. J. Pharm. Sci. 84:83-92, 1995). Phil Philip H. Howard, Ph.D. Phone: 315-452-8417 Director Fax: 315-452-8440 Environmental Science Center Email: howardp@syrres.com Syracuse Research Corporation Website http://esc.syrres.com/ 6225 Running Ridge Rd. North Syracuse, NY 13212 At 09:57 AM 1/28/02 +0000, wallacei wrote: >Hi all, > >I was wondering if any one knew of a good ,free, program to calculate Log P. >Is there any program out there that will calculate the classical Hansch >Parameters? > >Thanks > >Iain > > >-= This is automatically added to each message by mailing script =- >CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins >MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH >CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 >Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > From chemistry-request@server.ccl.net Mon Jan 28 11:28:45 2002 Received: from epimetheus.hosting4u.net ([209.15.2.70]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g0SGSic23743 for ; Mon, 28 Jan 2002 11:28:44 -0500 Received: (qmail 20267 invoked from network); 28 Jan 2002 16:28:39 -0000 Received: from zeus.hosting4u.net (HELO proinformatix.com) (209.15.2.56) by mail-gate.hosting4u.net with SMTP; 28 Jan 2002 16:28:39 -0000 Received: from yersina ([148.122.30.105]) by proinformatix.com ; Mon, 28 Jan 2002 10:28:35 -0600 Reply-To: From: "Sergio Manzetti" To: "Chemistry Discussion G" Subject: Animation of the CJD prion progression in the human brain Date: Mon, 28 Jan 2002 05:28:58 +0100 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2919.6700 Importance: Normal X-Rcpt-To: Dear CCL colleagues. We are proud to invite you to take a look at our new animation, "The prion progression in CJD patients", an illustrative animation, with voice over, based on the current knowledges on the prion progression. This animation is found as animated GIFs, which give a clear view on how the whole movie is at www.proinformatix.com/cjd.html All the best Sergio From chemistry-request@server.ccl.net Mon Jan 28 17:29:00 2002 Received: from jason03.u.washington.edu ([140.142.8.11]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0SMT0c01992 for ; Mon, 28 Jan 2002 17:29:00 -0500 Received: from dante52.u.washington.edu (dante52.u.washington.edu [140.142.15.102]) by jason03.u.washington.edu (8.12.1+UW01.12/8.12.1+UW02.01) with ESMTP id g0SMStPE014616 for ; Mon, 28 Jan 2002 14:28:55 -0800 Received: from localhost (jzheng73@localhost) by dante52.u.washington.edu (8.12.1+UW01.12/8.12.1+UW02.01) with ESMTP id g0SMStF6092944 for ; Mon, 28 Jan 2002 14:28:55 -0800 Date: Mon, 28 Jan 2002 14:28:55 -0800 (PST) From: "J. Zheng" To: chemistry@ccl.net Subject: help: pdb --> charmm Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII hi, there: anybody knows how to convert pdb file to charmm format file. I have charmm program (version 27), but when I try to convert PDB file to charmm format file. It does not work. I type following command in charmm: 1) open read card unit 10 name 7LYZ.pdb when I type above command, charmm said there is no title. 2) read coor pdb unit 10 when I type this line, charmm quits. 3) close unit 10 I have no chance to type this command. my question is that whether there exist mismatch file format between PDB file and CHARMM program. I will very appreciate from any suggestion and hint from you. cheers, jie From chemistry-request@server.ccl.net Mon Jan 28 13:50:54 2002 Received: from so.sd.lionbioscience.com ([209.68.255.43]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0SIosc28532 for ; Mon, 28 Jan 2002 13:50:54 -0500 Received: from tempest.sd.lionbioscience.com (tempest.sd.lionbioscience.com [10.8.0.8]) by so.sd.lionbioscience.com (8.11.3/8.11.3) with ESMTP id g0SIoU712732 for ; Mon, 28 Jan 2002 10:50:30 -0800 (PST) Received: by tempest.sd.lionbioscience.com with Internet Mail Service (5.5.2653.19) id ; Mon, 28 Jan 2002 10:50:02 -0800 Message-ID: From: Stephen Bowlus To: "'CHEMISTRY@ccl.net'" Subject: RE: Log P programmes Date: Mon, 28 Jan 2002 10:49:52 -0800 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C1A82C.9235EEC0" This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. ------_=_NextPart_001_01C1A82C.9235EEC0 Content-Type: text/plain; charset="iso-8859-1" - From QCPE, there is CHEMICALC-2 for logP and solubility. This is DOS (really! not Windows) ready, or you can re-port it from the VAX. I have the original, PC code (somewhere ...). I haven't used it very much, since the input is funky, and I didn't want to rewrite the program. Seems ok, but I haven't used it extensively. - Moriguchi's method has been implemented several times, but the only implementation I am familiar with is what Tripos distributes as a customer-contributed macro. Does (inside Sybyl) or can accept .mol2 file input. Very fast, very general atom-based method. Calculate Hansch parameters (I infer you mean "pi"). The constants are experimental quantities, although I suppose you can estimate these (i.e. calculate the results you want to get ... ) I've never been brave enough to attempt this. sb > -----Original Message----- > From: wallacei [mailto:wallacei@tcd.ie] > Sent: Monday, January 28, 2002 1:58 AM > To: chemistry@ccl.net > Subject: CCL:Log P programmes > > > Hi all, > > I was wondering if any one knew of a good ,free, program to > calculate Log P. > Is there any program out there that will calculate the > classical Hansch > Parameters? > > Thanks > > Iain ------_=_NextPart_001_01C1A82C.9235EEC0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable RE: Log P programmes

- From QCPE, there is CHEMICALC-2 for logP and = solubility.  This is DOS (really! not Windows) ready, or you can = re-port it from the VAX.  I have the original, PC code (somewhere = ...).  I haven't used it very much, since the input is funky, and = I didn't want to rewrite the program.  Seems ok, but I haven't = used it extensively.

- Moriguchi's method has been implemented several = times, but the only implementation I am familiar with is what Tripos = distributes as a customer-contributed macro.  Does (inside Sybyl) = or can accept .mol2 file input.  Very fast, very general = atom-based method.

Calculate Hansch parameters (I infer you mean = "pi").  The constants are experimental quantities, = although I suppose you can estimate these (i.e. calculate the results = you want to get ... )  I've never been brave enough to attempt = this.

sb

> -----Original Message-----
> From: wallacei [mailto:wallacei@tcd.ie]
> Sent: Monday, January 28, 2002 1:58 AM
> To: chemistry@ccl.net
> Subject: CCL:Log P programmes
>
>
> Hi all,
>
> I was wondering if any one knew of a good = ,free, program to
> calculate Log P.
> Is there  any program out there that will = calculate the
> classical Hansch
> Parameters?
>
> Thanks
>
> Iain

------_=_NextPart_001_01C1A82C.9235EEC0--