From chemistry-request@ccl.net Tue Oct 21 09:34:27 2003 Received: from frontend-1.cgpmail.ua.pt (mail.ua.pt [193.136.80.79]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h9LDXsMV031855 for ; Tue, 21 Oct 2003 09:33:55 -0400 X-UA-Spam: No X-UA-Spam-Status: hits=-6.7 required=5.0 Received: from [192.168.69.144] (HELO controller2.cgpmail.ua.pt) by frontend-1.cgpmail.ua.pt (CommuniGate Pro SMTP 4.0.6) with ESMTP id 12993645 for chemistry)at(ccl.net; Tue, 21 Oct 2003 14:33:52 +0100 Received: from [193.136.83.38] (account ) by controller2.cgpmail.ua.pt (CommuniGate Pro WebUser 4.0.6) with HTTP id 58555 for ; Tue, 21 Oct 2003 14:32:08 +0100 From: "Nelson Fonseca" Subject: CCL: Force Fields and C-H...O interactions To: X-Mailer: CommuniGate Pro Web Mailer v.4.0.6 Date: Tue, 21 Oct 2003 14:32:08 +0100 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="ISO-8859-1"; format="flowed" Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Experience is what you get when you don't get what you want. -- Dan Stanford-- Dear Alls: I would like to know if there is a Force-Field that deals with C-H...O interactions explicitly in the functional form of the FF. Im trying to perform a MD simulation with DL_POLY2 on a system that have this kind of interactions. Any sugestions will be very helpfull! Thank in advance Best regards Nelson Fonseca From chemistry-request@ccl.net Tue Oct 21 12:39:29 2003 Received: from no-spam.it.helsinki.fi (NO-SPAM.it.helsinki.fi [128.214.205.34]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h9LGcsMV006425 for ; Tue, 21 Oct 2003 12:38:57 -0400 Received: from soul.helsinki.fi (soul.helsinki.fi [128.214.3.1]) by no-spam.it.helsinki.fi (8.12.10/8.12.10) with ESMTP id h9LGcreY006840 for ; Tue, 21 Oct 2003 19:38:53 +0300 (EEST) Received: from soul.helsinki.fi (localhost [127.0.0.1]) by soul.helsinki.fi (8.12.10/8.12.10) with ESMTP id h9LGcrDd116537 for ; Tue, 21 Oct 2003 19:38:53 +0300 (EEST) Received: from localhost (mpjohans@localhost) by soul.helsinki.fi (8.12.10/8.12.10/Submit) with ESMTP id h9LGcraF116531 for ; Tue, 21 Oct 2003 19:38:53 +0300 (EEST) X-Authentication-Warning: soul.helsinki.fi: mpjohans owned process doing -bs Date: Tue, 21 Oct 2003 19:38:53 +0300 (EEST) From: Mikael Johansson X-X-Sender: mpjohans[at]soul.helsinki.fi To: chemistry[at]ccl.net Subject: CCL: Lecture notes for "Introduction to Relativistic Quantum Chemistry" In-Reply-To: Message-ID: References: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 X-Spam-Status: No, hits=-1.4 required=7.0 tests=IN_REP_TO,REFERENCES,USER_AGENT_PINE,X_AUTH_WARNING version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id h9LGdTMV006438 Hello All! The Lecture notes for "Introduction to Relativistic Quantum Chemistry" were slightly updated at: http://www.chem.helsinki.fi/Education/RQC/ The notes are from a course held by Prof. Pekka Pyykkv at the University of Helsinki in the Spring term of 2001. So anyone interested is welcome to check them out. The Notes are available as PDF and LaTeX-source. Have a nice day, Mikael J. http://www.helsinki.fi/~mpjohans/ From chemistry-request@ccl.net Tue Oct 21 12:21:06 2003 Received: from irsun275.ifp.fr (ns2.ifp.fr [156.118.224.34] (may be forged)) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h9LGKXMV005664 for ; Tue, 21 Oct 2003 12:20:34 -0400 Received: from smtp.ifp.fr by irsun275.ifp.fr (V35.12) with ESMTP Received: from irnts21.ifp.fr (irnts21.ifp.fr [156.118.15.51]) by irsun165.ifp.fr (8.8.5/8.8.5) with ESMTP id SAA29420 for ; Tue, 21 Oct 2003 18:20:28 +0200 (MET DST) Received: by irnts21.ifp.fr with Internet Mail Service (5.5.2657.72) id ; Tue, 21 Oct 2003 18:20:27 +0200 Message-ID: <3AA99E087354D61185E4002048403CFC03B44BA9[at]irnts23.ifp.fr> From: CORRAL VALERO Manuel To: "'chemistry[at]ccl.net'" Subject: Periodic Calculations -Bibliography Date: Tue, 21 Oct 2003 18:20:26 +0200 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2657.72) Content-Type: text/plain; charset="iso-8859-1" X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear readers, I am looking for a book on periodic calculations as precise and "chemistry sounded" as, for example, is Szabo for molecular calculations. I would appreciate if you could send me some references. Thank you. Manuel From chemistry-request@ccl.net Tue Oct 21 13:13:24 2003 Received: from postoffice7.mail.cornell.edu (postoffice7.mail.cornell.edu [132.236.56.22]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h9LHCqMV008258 for ; Tue, 21 Oct 2003 13:12:52 -0400 Received: from cornell.edu (cs6711168-41.satx.rr.com [67.11.168.41]) by postoffice7.mail.cornell.edu (8.12.10/8.12.6) with ESMTP id h9LHCmoo019609; Tue, 21 Oct 2003 13:12:51 -0400 (EDT) Message-ID: <3F956906.4020102:at:cornell.edu> Date: Tue, 21 Oct 2003 12:12:38 -0500 From: Richard Wood User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.4) Gecko/20030624 Netscape/7.1 (ax) X-Accept-Language: en-us, en MIME-Version: 1.0 To: "chemistry:at:ccl.net" Subject: Help needed Content-Type: multipart/alternative; boundary="------------010502040600010503010608" X-Spam-Status: No, hits=0.6 required=7.0 tests=FROM_ENDS_IN_NUMS,USER_AGENT_MOZILLA_UA,X_ACCEPT_LANG version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) This is a multi-part message in MIME format. --------------010502040600010503010608 Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Hi all I know this request isn't really related to computational chemistry in a direct way, more in an indirect way. I have a large EXTERNAL hard disk (120 GB) that I would like to install a version of Linux on. I want to be able to install and run Linux, because there are a lot of computational chemistry programs that run under Linux that are easily obtainable. Anyway, I am having some difficulties with the process, which is rare for me, and I'm rather frustrated. I've purchased Partition Commander, which works fine as far as creating a partition goes, but it doesn't see the exteernal disk, and the "Install a new OS" wizard only creates a partition on my disk 0 (i.e., the c:\ drive), and it gives an error message before getting to the point where I can install the second OS. I'm afraid to use fdisk to create an additional partition on any drive, because I have IMPORTANT data on the external drive, and no way to back up any of the drives, other than using many CD's. I'm also afraid to just go and install Linux on a drive, for fear of what it might do to a disk that doesn't have a Linux partition already on it. The version of Linux that I have has something called Linux for Windows on it, but it doesn't work under WinXP. I've tried to find a version that will run under WinXP, but I was unsuccessful. I would appreciate any suggestions that will help me in the installation of Linux on my system. As I stated, my request is indirectly computational chemistry related, so I will appreciate ANY responses that I get even more Thanks in advance, Richard --------------010502040600010503010608 Content-Type: multipart/related; boundary="------------080002060807070409080409" --------------080002060807070409080409 Content-Type: text/html; charset=us-ascii Content-Transfer-Encoding: 7bit Hi all

I know this request isn't really related to computational chemistry in a direct way, more in an indirect way.

I have a large EXTERNAL hard disk (120 GB) that I would like to install a version of Linux on.  I  want to be able to
install and run Linux, because there are a lot of computational chemistry programs that run under Linux that are easily obtainable.
Anyway, I am having some difficulties with the process, which is rare for me, and I'm rather frustrated.  I've purchased
Partition Commander, which works fine as far as creating a partition goes, but it doesn't see the exteernal disk, and the "Install
a new OS" wizard only creates a partition on my disk 0  (i.e., the c:\ drive), and it gives an error message before getting to
the point where I can install the second OS.

I'm afraid to use fdisk to create an additional partition on any drive, because I have IMPORTANT data on the external drive,
and no way  to back up any of the drives, other than using many CD's.  I'm also afraid to just go and install Linux  on a drive,
for fear of what it might do to a disk that doesn't have a Linux partition already on it.

The version of Linux that I have has something called Linux for Windows on it, but it doesn't work under WinXP.  I've tried to find
a version that will run under WinXP, but I was unsuccessful.

I would appreciate any suggestions that will help me in the installation of Linux on my system.

As I stated, my request is indirectly computational chemistry related, so I will appreciate ANY responses that I get even more :)

Thanks in advance,
Richard --------------080002060807070409080409 Content-Type: image/gif; name="smile_n.gif" Content-Transfer-Encoding: base64 Content-ID: Content-Disposition: inline; filename="smile_n.gif" R0lGODlhEwATAKIAAP//AMzMAGZmAP8zAAAAAP///wAAAAAAACH5BAEAAAUALAAAAAATABMA AANVWLrUTisyEoC1oUlFr8dQRHykFRad+Y0gdzlv86KVKdsskOUAjHu312rFK5GCRWDMJDAC BKxGrTcFXTIo4CPY41QJgzAP69IWT14nWSL97DaiLVqRAAA7 --------------080002060807070409080409-- --------------010502040600010503010608-- From chemistry-request@ccl.net Tue Oct 21 17:34:09 2003 Received: from mailrelay.mdli.com (mail.mdli.com [208.200.221.8]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h9LLXUMV015786 for ; Tue, 21 Oct 2003 17:33:38 -0400 Received: from exch-sl02.mdli.com (exch-sl02.mdli.com [172.16.3.10]) by mailrelay.mdli.com (Postfix) with ESMTP id DBF62B6370; Tue, 21 Oct 2003 14:33:23 -0700 (PDT) Received: by exch-sl02.mdli.com with Internet Mail Service (5.5.2653.19) id <4M78F3Z4>; Tue, 21 Oct 2003 14:33:23 -0700 Message-ID: From: Keith Taylor To: Keith Taylor Cc: chemistry^at^ccl.net, CHMINF-L^at^LISTSERV.INDIANA.EDU Subject: RE: XDfile format Reviews Date: Tue, 21 Oct 2003 14:33:13 -0700 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C3981A.EE76447B" X-Spam-Status: No, hits=1.9 required=7.0 tests=CLICK_BELOW,HTML_30_40,HTML_FONT_COLOR_BLUE,HTML_MESSAGE, MSG_ID_ADDED_BY_MTA_3 version=2.55 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) 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_01C3981A.EE76447B Content-Type: text/plain MDL has developed a data interchange format for use in our new generation of chemical information systems. The new format, the XDfile, is based on XML. In anticipation of its wider use for chemical data interchange, we have published the format in an update to the MDL(r) CTfile Format document. CTfile.pdf (version October 2003) may be downloaded from our web site. You may either navigate to the download page or click on the following URL: http://www.mdl.com/downloads/public/ctfile/ctfile.jsp . A sample DTD, and an XML Schema can also be downloaded from this location. CTfiles Update Notification If you would like to be notified of updates to the CTfiles document, subscribe to the email notification list . Keith T Taylor MDL Information Systems Inc. For contact information, click below: > ------_=_NextPart_001_01C3981A.EE76447B Content-Type: text/html Content-Transfer-Encoding: quoted-printable RE: XDfile format Reviews

MDL has developed a data interchange format for = use in our new generation of chemical information systems.  The = new format, the XDfile, is based on XML.  In anticipation of its = wider use for chemical data interchange, we have published the format = in an update to the MDL(r) CTfile Format document.

CTfile.pdf (version October 2003) may be = downloaded from our web site.

You may either navigate to the download page or = click on the following URL: http://www.mdl.com/downloads/public/ctfile/ctfile.jsp.

A sample DTD, and an XML Schema can also be = downloaded from this location.

CTfiles Update Notification
If you would like to be notified of updates to the = CTfiles document, subscribe to the email notification list.


Keith T Taylor
MDL Information Systems Inc.  =

For contact information, click = below:
<https://www.cardscan.net/v/?id=3D982ow%2BAF0ZDfyni8tNYYYh= RR7g=3D>

------_=_NextPart_001_01C3981A.EE76447B-- From chemistry-request@ccl.net Tue Oct 21 18:04:32 2003 Received: from pacific-carrier-annex.mit.edu (PACIFIC-CARRIER-ANNEX.MIT.EDU [18.7.21.83]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id h9LM41MV016809 for ; Tue, 21 Oct 2003 18:04:01 -0400 Received: from central-city-carrier-station.mit.edu (CENTRAL-CITY-CARRIER-STATION.MIT.EDU [18.7.7.72]) by pacific-carrier-annex.mit.edu (8.12.4/8.9.2) with ESMTP id h9LM41uc023717 for ; Tue, 21 Oct 2003 18:04:01 -0400 (EDT) Received: from manawatu-mail-centre.mit.edu (MANAWATU-MAIL-CENTRE.MIT.EDU [18.7.7.71]) by central-city-carrier-station.mit.edu (8.12.4/8.9.2) with ESMTP id h9LM40gl010689 for ; Tue, 21 Oct 2003 18:04:00 -0400 (EDT) Received: from scrubbing-bubbles.mit.edu (SCRUBBING-BUBBLES.MIT.EDU [18.7.16.68]) ) by manawatu-mail-centre.mit.edu (8.12.4/8.12.4) with ESMTP id h9LM400I024058 for ; Tue, 21 Oct 2003 18:04:00 -0400 (EDT) Received: from localhost (hlsit@localhost) by scrubbing-bubbles.mit.edu (8.12.9) with ESMTP id h9LM40Am010852; Tue, 21 Oct 2003 18:04:00 -0400 (EDT) Date: Tue, 21 Oct 2003 18:04:00 -0400 (EDT) From: Hoi Land Sit To: Subject: Classical MD Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=1.4 required=7.0 tests=RCVD_IN_NJABL,USER_AGENT_PINE,X_NJABL_OPEN_PROXY version=2.55 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Dear All, I am planning to carry out a classical MD with ferrous and ferric ions solvated in water. Can anyone suggest a software with good parameterizations of ferrous and ferric ions? Thanks in advance, Patrick