From chemistry-request@server.ccl.net Sat Dec 26 08:03:22 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA11508 for ; Sat, 26 Dec 1998 08:03:21 -0500 Received: from mail1-gui.server.ntli.net (mail1-gui.server.ntli.net [194.168.222.13]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id HAA14046 Sat, 26 Dec 1998 07:58:26 -0500 (EST) Received: from strath.ac.uk ([212.250.143.74]) by mail1-gui.server.ntli.net (Post.Office MTA v3.1 release PO203a ID# 0-33929U70000L2S50) with ESMTP id AAA12885; Sat, 26 Dec 1998 12:51:01 +0000 Sender: cbas25@www.ccl.net Message-ID: <3684DD1F.D26924CA@strath.ac.uk> Date: Sat, 26 Dec 1998 12:57:03 +0000 From: "Dr. Peter Bladon" Reply-To: cbas25@strath.ac.uk Organization: University of Strathclyde X-Mailer: Mozilla 4.05C-SGI [en] (X11; I; IRIX 6.5 IP32) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: Linux vs WindowsNT vs Windows95 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL community, I cannot add anything to the discussion about the relative merits of Linux vs Windows* at the present time. However, in looking to the future, I would recommend that you should have a look at the following webpages: http://www.opensource.org/halloween1.html http://www.opensource.org/halloween2.html http://www.microsoft.com/ntserver/highlights/editorletter.asp The first two are transcripts (with highlights and reviewer comments) of internal Microsoft memoranda; the first deals with open software in general terms, the second deals specifically with Linux, and they show the attitude of MIcrosoft to what it regards as serious threats to its business. The third webpage is a response by Microsoft to the publication of the first two. All three documents show us (if we didnt already know) how much the development of computing is being controlled by one organisation, and should serve as a warning to us. Worrying too is the move being made by SGI (who have hitherto been the providers of high-end hardware for computational chemistry) to adopt WindowsNT as an OS (I think that I am reminded of the Blackwidow spider which eats its mate after mating). I sorry to bring to your notice such depressing items at this season of the year. Nevertheless let me extend to all of you my best wishes for the remainder of the Christmas season and for the New Year. Yours sincerely Peter Bladon. From chemistry-request@server.ccl.net Sat Dec 26 14:57:59 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA11580 for ; Sat, 26 Dec 1998 14:57:59 -0500 Received: from hartree.chem.kuleuven.ac.be (hartree.quantchem.kuleuven.ac.be [134.58.49.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id OAA14688 Sat, 26 Dec 1998 14:52:56 -0500 (EST) Received: from localhost (steven@localhost) by hartree.chem.kuleuven.ac.be (8.9.0/8.9.0) with ESMTP id UAA34630 for ; Sat, 26 Dec 1998 20:52:16 +0100 Date: Sat, 26 Dec 1998 20:52:16 +0100 (NFT) From: Steven Creve To: Computational Chemistry List Subject: CCL:solvent effects and ONIOM Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Could anyone point me to some good review works on the incorporation of solvent effects in calculations (methods + quality), such as SCRF, PCM and all its variants ... I was also wondering if there exist any applications of the ONIOM method to include solvent effects? Is the ONIOM method suited to incorporate solvent effects in general? thanks to all, and a happy new year! Steven -------------------------------------------------------------------------- Steven Creve steven.creve@chem.kuleuven.ac.be Labo Quantumchemie Celestijnenlaan 200F 3001-HEVERLEE tel: (32) (16) 32 73 93 BELGIUM fax: (32) (16) 32 79 92 From chemistry-request@server.ccl.net Sat Dec 26 21:52:25 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id VAA11665 for ; Sat, 26 Dec 1998 21:52:24 -0500 Received: from mail-03.telis.org (mail-03.telis.org [204.71.76.231]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id VAA15959 Sat, 26 Dec 1998 21:47:20 -0500 (EST) Received: from [208.140.81.155] (s06-pm21.snaustel.campuscwix.net [208.140.81.155]) by mail-03.telis.org (8.9.0/8.8.8) with ESMTP id SAA24645 for ; Sat, 26 Dec 1998 18:43:55 -0800 (PST) X-Sender: gammadas@mail.telis.org Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Sat, 26 Dec 1998 20:44:19 -0600 To: chemistry@www.ccl.net From: Goutam Das Subject: complex geom calc protocol Dear CCLers: I wonder whether there are protocols (besides MD sim) for calculating geometries (ab initio/semiempiric/molmech) of minima's and finally glob minimas for pairs of simple molecules. If there are, I would deeply appreciate if anyone could kindly point me to good references. Normally I optimize geom's of both mol's, then freeze the crd's of each and then move one relative to another and then relax all constraints, guessing inital geoms by intuition--I am sure I miss a lot of conf's and maybe certainly the glob min (although I understand that there is no guarantee that any particular method could give the global min). However, there should be a much better & efficient subroutine. Thanks in advance Goutam Das GOUTAM DAS, Ph.D RESEARCH SCIENTIST BETZDEARBORN (A division of Hercules) PO BOX 4300 9669 GROGANS MILL ROAD THE WOODLANDS, TX 77387-4300 # 281.367.6201 xt 425 email:gammadas@telis.org