From bsmith@rox.mel.dbe.csiro.au Wed Jul 20 01:54:48 1994 Received: from rox.mel.dbe.csiro.au for bsmith@rox.mel.dbe.csiro.au by www.ccl.net (8.6.9/930601.1506) id BAA12490; Wed, 20 Jul 1994 01:05:00 -0400 Received: by rox.mel.dbe.csiro.au (5.64/1.35) id AA04836; Wed, 20 Jul 94 15:02:34 +1000 Date: Wed, 20 Jul 94 15:02:34 +1000 From: bsmith@rox.mel.dbe.csiro.au (Dr Brian Smith) Message-Id: <9407200502.AA04836@rox.mel.dbe.csiro.au> To: CHEMISTRY@ccl.net Subject: MOPAC93 on HP/735 Is there anyone out there who could share their experiences porting MOPAC93 to the HP/735 platform? Brian J Smith. Biomolecular Research Institute 343 Royal Parade, Parkville 3052, AUSTRALIA From CHMIGORN@NUSVM.NUS.SG Wed Jul 20 02:54:58 1994 Received: from phem3 for CHMIGORN@NUSVM.NUS.SG by www.ccl.net (8.6.9/930601.1506) id CAA12774; Wed, 20 Jul 1994 02:38:19 -0400 Received: from NUSVM.NUS.SG (MAILER@NUSVM) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HEWW8SD0UO95SUBO@phem3.acs.ohio-state.edu>; Wed, 20 Jul 1994 02:39:12 EDT Received: from NUSVM.NUS.SG (NJE origin CHMIGORN@NUSVM) by NUSVM.NUS.SG (LMail V1.1d/1.7f) with RFC822 id 7160; Wed, 20 Jul 1994 14:38:04 +0800 Date: Wed, 20 Jul 1994 14:33:28 +0700 (SST) From: "I.Novak" Subject: CODE FOR SEMIEMPIRICAL BAND STRUCTURE CALCNS. To: CHEMISTRY@ccl.net Message-id: <01HEWW8SD0UQ95SUBO@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT Dear colleagues, I would like to know if and where a code exists which performs semiempirical calcns. of solid's band structure. I have heard of VEH (valence effective Hamiltonian) method and wish that someone kindly directs me to the right source. Many thanks! Dr I.Novak,Dept.of Chemistry,NUS,Singapore 0511 bitnet:chmigorn@nusvm internet: chmigorn@nus.sg From paci@cecam.fr Wed Jul 20 10:55:06 1994 Received: from cecdec.cecam.fr for paci@cecam.fr by www.ccl.net (8.6.9/930601.1506) id KAA16022; Wed, 20 Jul 1994 10:35:13 -0400 Received: by cecdec.cecam.fr; (5.65/1.1.8.2/08Jun94-1128AM) id AA26464; Wed, 20 Jul 1994 16:36:57 +0200 Date: Wed, 20 Jul 1994 16:36:57 +0200 From: Emanuele PACI Message-Id: <9407201436.AA26464@cecdec.cecam.fr> To: chemistry@ccl.net Subject: Surface and volume of a protein I need to compute the volume enclosed by the Connolly surface of a protein. Does any existing package that compute Connolly surfaces also compute volumes ? If programs that compute volumes protein or macromolecules exist or someone has written his own program, please let me know. Emanuele Paci, CEA DSV/DBCM/SBPM Centre d'Etude, Saclay From mfrancl@cc.brynmawr.edu Wed Jul 20 14:55:34 1994 Received: from cc.brynmawr.edu for mfrancl@cc.brynmawr.edu by www.ccl.net (8.6.9/930601.1506) id OAA18275; Wed, 20 Jul 1994 14:25:36 -0400 Received: by cc.brynmawr.edu (5.57/cc09-01-92) id AA15449; Wed, 20 Jul 94 14:29:56 -0400 Message-Id: <9407201829.AA15449@cc.brynmawr.edu> Subject: CHELP-SVD To: chemistry@ccl.net Date: Wed, 20 Jul 94 14:29:55 EDT From: Francl Michelle M X-Mailer: ELM [version 2.3 PL11] For those who have been trying to get the latest version of CHELP via anonymous FTP or gopher as announced at the Gordon Research Conference a couple of weeks ago: There seems to be a problem with the FTP site, but unfortunately, I"m in Zurich for the next couple of weeks, so it won't be fixed until I get back. I'll post a note on the CCL when it is up and running again. Sorry for the delay. Michelle M. Francl Associate Professor of Chemistry Bryn Mawr College Bryn Mawr, PA 19010 internet: mfrancl@cc.brynmawr.edu From DBOYD@INDYVAX.IUPUI.EDU Wed Jul 20 15:54:58 1994 Received: from indyvax.iupui.edu for DBOYD@INDYVAX.IUPUI.EDU by www.ccl.net (8.6.9/930601.1506) id PAA19140; Wed, 20 Jul 1994 15:21:58 -0400 Received: from INDYVAX.IUPUI.EDU by INDYVAX.IUPUI.EDU (PMDF V4.3-7 #5862) id <01HEXKNSZSJ4006YEQ@INDYVAX.IUPUI.EDU>; Wed, 20 Jul 1994 14:22:47 -0500 Date: Wed, 20 Jul 1994 14:22:47 -0500 From: "Donald B. Boyd" Subject: MATLIB To: chemistry@ccl.net Message-id: <01HEXKNT9642006YEQ@INDYVAX.IUPUI.EDU> X-VMS-To: IN%"chemistry@ccl.net" X-VMS-Cc: DBOYD MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT I am seeking information about the MATLIB program. Does MATLIB run on both Mac's and PC's? On a PC, what kind of math co-processor, operating system, memory are required? Does the vendor have an e-mail address? Thanks. D. B. Boyd From wipke@SECS.UCSC.EDU Wed Jul 20 16:56:29 1994 Received: from MOLENG.UCSC.EDU for wipke@SECS.UCSC.EDU by www.ccl.net (8.6.9/930601.1506) id QAA19826; Wed, 20 Jul 1994 16:17:48 -0400 Received: by SECS.UCSC.EDU (MX V3.1C) id 15090; Wed, 20 Jul 1994 13:19:01 PDT Date: Wed, 20 Jul 1994 13:18:53 PDT From: "W. Todd Wipke" To: chemistry@ccl.net Message-ID: <00981B5A.5A8211E0.15090@SECS.UCSC.EDU> Subject: Textbooks for Molecular Mechanics? I would like your opinions on textbooks for molecular modeling and in particular Molecular Mechanics. -Todd Wipke wipke@chemistry.ucsc.edu