From Jeffrey.Gosper@brunel.ac.uk Sun Sep 1 03:52:23 1996 Received: from etamin.brunel.ac.uk for Jeffrey.Gosper@brunel.ac.uk by www.ccl.net (8.7.5/950822.1) id DAA05386; Sun, 1 Sep 1996 03:24:14 -0400 (EDT) Received: from dialup-128-01.brunel.ac.uk by etamin.brunel.ac.uk with SMTP (PP); Sun, 1 Sep 1996 08:21:19 +0100 Date: Sun, 1 Sep 1996 08:19:17 PDT From: Jeffrey Gosper Subject: FORTRAN GEXP function query To: chemistry@www.ccl.net, dan@sage.syntex.com Message-ID: Priority: Normal MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII I am currently working with the FORTRAN code for PSI88 (by Dan Severance and William Jorgensen) and have come accross the GEXP function which I am not familar with and can't find it in my FOTRAN77 book. The line I'm trying to understand (and recode) is: EXPS(IXYZ,1) = GEXP(XDELSQ(IXYZ)*ANEG(1))*VNORM(1) Could you please advise me what the function GEXP is doing and how to code it in a language that does not have the function (Visual Basic). Thnks for any advise. /\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\ Dr. Jeff Gosper, Dept. of Chemistry, BRUNEL University Uxbridge Middx UB8 3PH, UK voice: 01895 274000 x2187, facsim: 01895 256844 internet/email/work: Jeffrey.Gosper@brunel.ac.uk internet/WWW: http://www.brunel.ac.uk/~castjjg Re_View's home page (molecular animations or Chem-4D): http://www.brunel.ac.uk/depts/chem/ch241s/re_view/re_view.htm \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/ From MARYJO@neu.edu Sun Sep 1 10:52:25 1996 Received: from nuhub.dac.neu.edu for MARYJO@neu.edu by www.ccl.net (8.7.5/950822.1) id KAA06128; Sun, 1 Sep 1996 10:25:47 -0400 (EDT) From: Received: from neu.edu by neu.edu (PMDF V4.3-7 #11963) id <01I8YLU0NUU88WW8PV@neu.edu>; Sun, 1 Sep 1996 10:25:40 EST Date: Sun, 01 Sep 1996 10:25:40 -0500 (EST) Subject: Vision computers? To: chemistry@www.ccl.net Message-id: <01I8YLU0PGPE8WW8PV@neu.edu> X-Envelope-to: chemistry@www.ccl.net X-VMS-To: IN%"chemistry@www.ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Hello everybody. Does anybody have experience using a Vision PC for QC number crunching as well as general purposes? Vision is a new company and I don't know anything about them. I ask because a local shop has system on sale for $1500., which includes a 166 MHz Pentium, 16 MB RAM, 1.6 Gig hard drive, 1 floppy, 6x speed CD-ROM drive, 1 MB video memory, modem (28.8 data / 14.4 fax), Windows 95, plus two stereo speakers and a boom mic. That seems like a lot of hardware for $1500., but I would like to know if anybody has a good or bad experiences with a Vision system. Would very much appreciate your opinion. Thanks very much, Mary j.o. From owner-chemistry@ccl.net Sun Sep 1 11:06:01 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id KAA06142; Sun, 1 Sep 1996 10:43:54 -0400 (EDT) Received: from clover.csv.warwick.ac.uk for mailer-daemon@csv.warwick.ac.uk by bedrock.ccl.net (8.7.5/950822.1) id KAA00062; Sun, 1 Sep 1996 10:43:54 -0400 (EDT) Message-Id: <7529.199609011443@clover.csv.warwick.ac.uk> Received: from chem.warwick.ac.uk by clover.csv.warwick.ac.uk with SMTP id PAA07529; Sun, 1 Sep 1996 15:43:51 +0100 (BST) Received: by chemhp.chem.warwick.ac.uk (1.37.109.4/16.2) id AA29409; Sun, 1 Sep 96 16:03:38 +0100 From: Craig Wilson Subject: Gaussian 94 cube files To: CHEMISTRY@ccl.net Date: Sun, 1 Sep 96 16:03:37 BST Reply-To: C.Wilson@csv.warwick.ac.uk Organization: University of Warwick, COVENTRY, CV4 7AL, England, UK. Telephone: 01203-523523 ext. 2187 (International +44 120-352-3523 ext. 2187) Mailer: Elm [revision: 70.85] Hi everyone, A colleague of mine has asked me to obtain the electrostatic potential for a series of molecules using the Gaussian 94 Cube=Potential function. The problem is the format of the "cube" file. He wants the output to be in the form . . . . . . whereas the cube file just contains some information about the size of the cube, and the step size in each direction, along with the potentials. I know that the cube file contains all the information I need, but I'm not sure how to go about getting it! Does anyone know of any programs which will allow me to manipulate cube files and produce output containing cartesian co-ordinates and potentials, or can anyone offer any tips? Yours gratefully, Craig Wilson -- ******************************************************************************* * Craig Wilson (Ph.D Student) e-mail: C.Wilson@warwick.ac.uk * * Dept. of Chemistry * * University of Warwick * * COVENTRY Phone: 01203-523523 ext. 2187 (UK) * * CV4 7AL * * England, UK. * ******************************************************************************* From owner-chemistry@ccl.net Sun Sep 1 12:52:27 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id MAA06413; Sun, 1 Sep 1996 12:18:46 -0400 (EDT) Received: from punch.ic.ac.uk for o.casher@ic.ac.uk by bedrock.ccl.net (8.7.5/950822.1) id MAA00404; Sun, 1 Sep 1996 12:18:39 -0400 (EDT) Received: from judy.ic.ac.uk by punch.ic.ac.uk with SMTP (PP); Sun, 1 Sep 1996 17:18:34 +0100 Received: from cscmgb.cc.ic.ac.uk (sg1.cc.ic.ac.uk [155.198.63.8]) by judy.ic.ac.uk (8.7.5/8.7.5) with SMTP id RAA21495; Sun, 1 Sep 1996 17:18:19 +0100 (BST) Received: from xenon by cscmgb.cc.ic.ac.uk (940816.SGI.8.6.9/4.0) id RAA20688; Sun, 1 Sep 1996 17:18:18 +0100 Sender: o.casher@ic.ac.uk Message-ID: <3229B74A.794B@cc.ic.ac.uk> Date: Sun, 01 Sep 1996 17:18:18 +0100 From: Omer Organization: Department of Chemistry, Imperial College X-Mailer: Mozilla 3.0 (X11; I; IRIX 6.2 IP22) MIME-Version: 1.0 To: C.Wilson@csv.warwick.ac.uk CC: CHEMISTRY@ccl.net Subject: Re: CCL:G:Gaussian 94 cube files References: <7529.199609011443@clover.csv.warwick.ac.uk> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit If you have IRIS Explorer 2.2.2 running on an SGI, the EyeG94cube module will do what you want. You can get it by ftp from argon.ch.ic.ac.uk/pub/eyechem/2.2.2/. Enjoy! Omer Craig Wilson wrote: > > Hi everyone, > > A colleague of mine has asked me to obtain the electrostatic potential for a > series of molecules using the Gaussian 94 Cube=Potential function. The problem > is the format of the "cube" file. He wants the output to be in the form > > > . . > . . > . . > > whereas the cube file just contains some information about the size of the cube, > and the step size in each direction, along with the potentials. I know that the > cube file contains all the information I need, but I'm not sure how to go > about getting it! Does anyone know of any programs which will allow me to > manipulate cube files and produce output containing cartesian co-ordinates and > potentials, or can anyone offer any tips? > > Yours gratefully, > > Craig Wilson > -- > -- Omer Casher *Your Web Mechanic* http://www.ch.ic.ac.uk/omer/ Department of Chemistry, Imperial College, London SW7 2AY +44 171-594-5795 o.casher@ic.ac.uk From owner-chemistry@ccl.net Sun Sep 1 19:52:29 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id TAA07604; Sun, 1 Sep 1996 19:45:40 -0400 (EDT) Received: from bunyip.cc.uq.oz.au for ddmdoole@mailbox.uq.oz.au by bedrock.ccl.net (8.7.5/950822.1) id TAA01433; Sun, 1 Sep 1996 19:45:32 -0400 (EDT) Received: from dingo.cc.uq.oz.au (root@dingo.cc.uq.oz.au [130.102.2.14]) by bunyip.cc.uq.oz.au (8.7.5/8.7.3) with ESMTP id JAA05242 for ; Mon, 2 Sep 1996 09:45:26 +1000 Received: from localhost (ddmdoole@localhost [127.0.0.1]) by dingo.cc.uq.oz.au with SMTP id JAA18101 (8.7.5/IDA-1.6); Mon, 2 Sep 1996 09:45:24 +1000 Date: Mon, 2 Sep 1996 09:45:18 +1000 (GMT+1000) From: Michael Dooley X-Sender: ddmdoole@dingo.cc.uq.oz.au To: Compuational Chemistry List cc: m.smythe@mailbox.uq.oz.au Subject: CAVEAT pdb database Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, Has anybody successfully built a pdb database for CAVEAT, with the nmr structures for each structure separated into individual database entries?. What is the exact file format that CAVEAT requires? Files that were generated from an original nmr pdb entry (from the web) build OK in the database generation, and search OK, but when twisting, we obtain the following error 1PTX****line 2: can't find data for 1PTX Cheers Michael Michael Dooley PhD Research Officer, Centre for Drug Design and Development The University of Queensland