From beck@work2.ch-cip.Uni-Koeln.DE Thu Aug 25 03:41:01 1994 Received: from work2.ch-cip.Uni-Koeln.DE for beck@work2.ch-cip.Uni-Koeln.DE by www.ccl.net (8.6.9/930601.1506) id DAA13168; Thu, 25 Aug 1994 03:30:09 -0400 Received: by work2.ch-cip.Uni-Koeln.DE (5.65/CL/1.1) id AA13771; Thu, 25 Aug 1994 09:30:03 +0200 From: beck@work2.ch-cip.Uni-Koeln.DE (Michael Beck tel. 4816) Message-Id: <9408250730.AA13771@work2.ch-cip.Uni-Koeln.DE> Subject: The Sign-Mystery To: CHEMISTRY@ccl.net (mailing list) Date: Thu, 25 Aug 1994 09:30:03 +0200 (MET DST) Cc: reben@work2.ch-cip.Uni-Koeln.DE (Rupert Rebentisch) X-Mailer: ELM [version 2.4 PL13] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 675 Dear Netters, There is a phenomenon i don't understand: The signs of wave-function-coefficients are of no physical relevance, except their relative signs. I've run a little CNDO/S-Program on a HP700 and the same program on an IBM-RS6000. The absolute values of the CI-coefficients where identical in both runs (at least within numerical tolerances). But the signs were different!! The same effect could be seen for the signs of transition-moments. The values and signs of any observables are not affected at all, as expected. Could anyone explain that? Thanx Michael E. Beck Cologne, Germany From Patrick.Bultinck@rug.ac.be Thu Aug 25 05:40:51 1994 Received: from mserv.rug.ac.be for Patrick.Bultinck@rug.ac.be by www.ccl.net (8.6.9/930601.1506) id EAA13790; Thu, 25 Aug 1994 04:41:44 -0400 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA18449 (5.67b/IDA-1.5 for ); Thu, 25 Aug 1994 10:40:58 +0200 Received: by allserv.rug.ac.be (5.0/SMI-SVR4) id AA06929; Thu, 25 Aug 94 10:37:39 +0200 Date: Thu, 25 Aug 1994 10:37:38 +0200 (MET DST) From: Patrick Bultinck Subject: PROGRAM : ZINDO ?? To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Length: 268 Netters, In a recent article on a catalyst, I saw a reference to the ZINDO program. Has anybody got some info on this program ? Thank you, Francis Verpoort, Catalyst & Organometallics Div., University of Ghent P.S. Send any replies to Patrick.Bultinck@rug.ac.be From san@mbu.iisc.ernet.in Thu Aug 25 06:40:52 1994 Received: from relay1.UU.NET for san@mbu.iisc.ernet.in by www.ccl.net (8.6.9/930601.1506) id GAA14395; Thu, 25 Aug 1994 06:04:33 -0400 From: Received: from iisc.ernet.in by relay1.UU.NET with SMTP id QQxels11744; Thu, 25 Aug 1994 06:04:25 -0400 Received: by iisc.ernet.in (ERNET-IISc/AT&T UNIX SYS V.3.2) id AA14499; Thu, 25 Aug 94 15:24:15 EDT Date: Thu, 25 Aug 94 15:24:15 EDT Message-Id: <9408251924.AA14499@iisc.ernet.in> Received: by vigyan.iisc.ernet.in (smail2.3) id AA21970; 25 Aug 94 15:21:03 EST (Thu) To: vigyan!chemistry@ccl.net Subject: sorry for wrong address dear dr Jan labowski, soory for sending my mail at wrong address. Thanx for forwarding it to the net. hope you didn't mind it to correct myself i resending the mail this time at correct address sandeep  :q xxdd From sling@euclid.chem.washington.edu Thu Aug 25 13:40:58 1994 Received: from euclid.chem.washington.edu for sling@euclid.chem.washington.edu by www.ccl.net (8.6.9/930601.1506) id MAA21046; Thu, 25 Aug 1994 12:47:19 -0400 Received: by euclid.chem.washington.edu (AIX 3.2/UCB 5.64/4.03) id AA27841; Thu, 25 Aug 1994 09:45:57 -0700 Date: Thu, 25 Aug 1994 09:45:57 -0700 From: sling@euclid.chem.washington.edu (Song Ling) Message-Id: <9408251645.AA27841@euclid.chem.washington.edu> To: CHEMISTRY@ccl.net, beck@work2.ch-cip.Uni-Koeln.DE Subject: Re: CCL:The Sign-Mystery Cc: reben@work2.ch-cip.Uni-Koeln.DE Near degeneracy of several states, the numbers (coefficients) are so close (at least within numerical tolerances - in your words) that different machines arranged the near degenerate states in different orders. Suggest: 1. Count the number of nodes to see if they are equal or nearly equal; 2. Run for a system where near degeneracies are known not to occur. From pau@cubist.com Thu Aug 25 13:56:33 1994 Received: from nic.near.net for pau@cubist.com by www.ccl.net (8.6.9/930601.1506) id NAA21853; Thu, 25 Aug 1994 13:20:41 -0400 Received: from cezanne.cubist.com by nic.near.net id aa12332; 25 Aug 94 13:20 EDT Received: from miro.cubist.com by cezanne.cubist.com (5.0/SMI-SVR4) id AA19346; Thu, 25 Aug 94 13:16:52 EDT Received: by miro.cubist.com (931110.SGI/921111.SGI.AUTO) for @cezanne.cubist.com:CHEMISTRY@ccl.net id AA07621; Thu, 25 Aug 94 12:54:05 -0400 Date: Thu, 25 Aug 94 12:54:05 -0400 From: Pau Ballester Message-Id: <9408251654.AA07621@miro.cubist.com> To: CHEMISTRY@ccl.net Subject: logP calculation content-length: 482 Hello, Does anybody know of some program or utility to calculate logP values for organic compounds. Please E-mail directly to me. Thanks in advance, Pau ======================================================================= Pablo Ballester phone:(617) 256 1999 Cubist Pharmaceuticals, Inc. fax:(617) 256 0232 24 Emily St. E-mail: pau@cubist.com Cambridge, MA 02139 ====================================================================== From robert_sheridan@Merck.Com Thu Aug 25 15:41:01 1994 Received: from igw.merck.com for robert_sheridan@Merck.Com by www.ccl.net (8.6.9/930601.1506) id PAA25185; Thu, 25 Aug 1994 15:10:17 -0400 Received: by igw.merck.com (5.65/fma-120691); id AA18178; Thu, 25 Aug 94 15:15:11 -0400 Message-Id: <9408251915.AA18178@igw.merck.com> Date: Thu, 25 Aug 1994 15:07:56 -0400 (EDT) From: robert_sheridan@merck.com (Robert Sheridan) To: chemistry@ccl.net Subject: Code for maximum common substructure Hello fellow computational chemists: I am looking for public-domain code in FORTRAN or C for finding maximum common substructures between two molecules. Please reply to sheridan@merck.com Bob Sheridan--Merck Research Laboratories From mccarthy@convx1.ccit.arizona.edu Thu Aug 25 15:42:58 1994 Received: from Arizona.EDU for mccarthy@convx1.ccit.arizona.edu by www.ccl.net (8.6.9/930601.1506) id OAA24523; Thu, 25 Aug 1994 14:42:47 -0400 Received: from convx1.ccit.arizona.edu by Arizona.EDU (PMDF V4.3-9 #2381) id <01HGBPOXHMBK95N7X3@Arizona.EDU>; Thu, 25 Aug 1994 11:42:36 -0700 (MST) Received: from localhost by convx1.ccit.arizona.edu; Thu, 25 Aug 1994 11:37:43 -0700 Date: Thu, 25 Aug 1994 11:37:43 -0700 From: mccarthy@convx1.ccit.arizona.edu (William Mccarthy) Subject: Re: CCL:The Sign-Mystery To: CHEMISTRY@ccl.net, beck@work2.ch-cip.Uni-Koeln.DE Cc: reben@work2.ch-cip.Uni-Koeln.DE Message-id: <199408251837.LAA11126@convx1.ccit.arizona.edu> MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Michael E. Beck, Simply put, a the product of a scalar times an eigenfunction is still an eigenfunction. In the case of your experience, the scalar is -1. You found expectation values to be identical since -1*-1 = 1*1. Best regards, Will McCarthy From fox@saga.ucsf.EDU Thu Aug 25 18:41:00 1994 Received: from cgl.ucsf.EDU for fox@saga.ucsf.EDU by www.ccl.net (8.6.9/930601.1506) id SAA28062; Thu, 25 Aug 1994 18:03:46 -0400 Received: from saga.ucsf.EDU by cgl.ucsf.EDU (8.6.7/GSC4.24) id PAA25053 for ; Thu, 25 Aug 1994 15:03:42 -0700 Received: by saga.ucsf.EDU (1.38.193.4/GSC4.21) id AA04841; Thu, 25 Aug 1994 14:52:42 -0700 From: fox@saga.ucsf.EDU (Thomas Fox) Message-Id: <9408252152.AA04841@saga.ucsf.EDU> Subject: FF parameters for sulfonic acids? To: CHEMISTRY@ccl.net Date: Thu, 25 Aug 94 14:52:42 PDT Mailer: Elm [revision: 70.85] Im interested in modeling the behavior of sulfonic acids (especially phenylsulfonic acids) in aqueous solution using a FF/MM approach. However, I havent found any FF-parameters for sulfur(VI) yet - and I dont feel like reinventing the wheel and deriving them from scratch - at least I hope that some work has been done on that already and I just havent found it. So if anybody out there has experiences/parameters/references or any pointers to calculations of this type, Id be happy if they could share them with me. Th. -- Thomas Fox e-mail: fox@saga.ucsf.edu Dept. of Pharmaceutical Chemistry University of California San Francisco, CA 94143-0446 ,,, (o o) -----------------------------ooo-(^)-ooo------------------------------------- U The years of peak mental activity are undoubtedly between the ages of four and eighteen. At four we know all the questions, at eighteen all the answers. ----------------------------------------------------------------------------- $$$ Disclaimer: opinions blah blah blah mine... $$$ *** From chakravo@cs.purdue.edu Thu Aug 25 21:41:02 1994 Received: from arthur.cs.purdue.edu for chakravo@cs.purdue.edu by www.ccl.net (8.6.9/930601.1506) id VAA01098; Thu, 25 Aug 1994 21:39:39 -0400 Received: from anant.cs.purdue.edu (chakravo@anant.cs.purdue.edu [128.10.16.38]) by arthur.cs.purdue.edu (8.6.4/PURDUE_CS-1.3) with ESMTP id for ; Thu, 25 Aug 1994 20:39:22 -0500 Received: from localhost (chakravo@localhost) by anant.cs.purdue.edu (8.6.4/PURDUE_CS-1.3) id for chemistry@ccl.net; Thu, 25 Aug 1994 20:39:21 -0500 Date: Thu, 25 Aug 1994 20:39:21 -0500 From: chakravo@cs.purdue.edu (Subhas Chakravorty) Message-Id: <199408260139.UAA06394@anant.cs.purdue.edu> To: chemistry@ccl.net Subject: What do Molecular Graphics programs and MM programs do. I am trying to understand the domain in which Molecular Modelling codes operate. What would be a minimum requirement for a program to be termed as one which models a molecule. 1. Just display the molecule on a screen. 2. Optimise the geometry based on what kind of input ? 3. What kind of interactions are treated. 4. Do some kind of spectral analysis. I wonder if some interested party who is knolegable about such progarms would be kind enough to write to this list. I see too many wrong responses to peoples questions by too many non specialists ( I am not one therefore I am asking a question ) This is just an observation not a guideline. So please do not send me huge binaries by mail. Subhas Chakravorty