From dqujfm0@PS.UIB.ES Thu Dec 7 07:56:47 1995 Received: from sc.uib.es for dqujfm0@PS.UIB.ES by www.ccl.net (8.6.10/950822.1) id HAA08933; Thu, 7 Dec 1995 07:44:50 -0500 Received: from EAN_GATE by SC.UIB.ES (PMDF #12442) id <01HYJ0QH3YSW0009I5@SC.UIB.ES>; Thu, 7 Dec 1995 13:47 1 Date: Thu, 7 Dec 1995 13:44:49 UTC+0200 From: Juan Frau Subject: Macromodel list To: chemistry@www.ccl.net Message-id: <196*dqujfm0@PS.UIB.ES> Content-identifier: 196 X400-content-type: P2-1984 (2) X400-MTS-identifier: [/PRMD=es/ADMD=/C=/;951207134449] X400-received: by /PRMD=es/ADMD=/C=/; Relayed; Thu, 7 Dec 1995 13:44:49 UTC+0200 X400-recipients: chemistry@www.ccl.net X400-Originator: dqujfm0@PS.UIB.ES Dear Netters, Does anybody know if the MAcromodel list is still working? Thanks in advance.Juan ************************************************** Juan Frau. Universitat Illes Balears. Dep Quimica Palma de Mallorca 07071. Baleares. Spain Email:dqujfm0@ps.uib.es fax: 34 71 17-34-26 ************************************************** From elewars@alchemy.chem.utoronto.ca Thu Dec 7 11:56:37 1995 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.6.10/950822.1) id LAA14174; Thu, 7 Dec 1995 11:54:14 -0500 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.1/8.7.1) id LAA02037 for chemistry@www.ccl.net; Thu, 7 Dec 1995 11:54:19 -0500 (EST) Date: Thu, 7 Dec 1995 11:54:19 -0500 (EST) From: "E. Lewars" Message-Id: <199512071654.LAA02037@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: UNIT CONVERSION (H-->Joules etc) In response to A. J. Turner's query: The really useful conversion factor for Hartrees is H/particle --> kJ/mol, not "H --> J"); thus delta from an ab initio calc [delta E from an ab initio calc] can be converted into the familiar delta kJ/mol: H/particle --> kJ/mol, mult. by 2625.500 The conv factors for calories and Bohrs are cal --> J, mult by 4.1840 B --> A, mult by 0.529 177 === Errol Lewars ==== From jsb2@camsci.com Thu Dec 7 12:12:23 1995 Received: from camsci.com for jsb2@camsci.com by www.ccl.net (8.6.10/950822.1) id LAA14185; Thu, 7 Dec 1995 11:54:46 -0500 From: Date: Thu, 7 Dec 95 11:54:43 EST Received: by camsci.com (4.1/3.1.090690-Cambridge Scientific Computing) id AA00930; Thu, 7 Dec 95 11:54:43 EST Message-Id: <9512071654.AA00930@camsci.com> To: chemistry@www.ccl.net, usdcc2p5@ibmmail.com Subject: Re: CCL:Reduced coordinates to regular coordinates >If I have crystallographic coordinates for a molecule (reduced coordinates) >and I want regular cartesian coordinates, can you recommend a conversion >program that handles this? CS Chem3D Pro will do this. There are certainly other programs as well, but I am most familiar with Chem3D... More information about Chem3D is available at http://www.camsoft.com Jonathan Brecher CambridgeSoft Corporation jsb@camsoft.com From brian@bert.chem.wsu.edu Thu Dec 7 12:26:38 1995 Received: from cheetah.it.wsu.edu for brian@bert.chem.wsu.edu by www.ccl.net (8.6.10/950822.1) id LAA14216; Thu, 7 Dec 1995 11:56:49 -0500 Received: from bert.chem.wsu.edu (bert.chem.wsu.edu [134.121.43.22]) by cheetah.it.wsu.edu (8.6.12/WSUit-1.1) with SMTP id IAA30884 for ; Thu, 7 Dec 1995 08:56:49 -0800 Received: by bert.chem.wsu.edu (AIX 3.2/UCB 5.64/4.03) id AA13252; Thu, 7 Dec 1995 08:57:18 -0800 From: brian@bert.chem.wsu.edu (Brian W. Beck) Message-Id: <9512071657.AA13252@bert.chem.wsu.edu> Subject: MacCHARMM ? To: charmm-bbs@emperor.harvard.edu (CHARMM List) Date: Wed, 15 Nov 1995 09:07:00 -0800 (PST) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1178 Sender: brian@bert.chem.wsu.edu With the purchase of my new powermac, I now have in my desktop a processor more powerful than that in some of the UNIX workstations I use. Indeed the powerpc 604 is what IBM is putting in some of it's latest RS6000s. Also, the latest versions of CHARMM have hooks into GAMESS and GAMESS has been compiled for the PowerMac. It makes me think that I could save compute cycles if I could perform some of my analysis on my PowerMac instead of on my workstations. Has there been any thought to making a PowerMac version of CHARMM? -Brian -- ============================================================================= | .---------.| Brian W. Beck | E-mail Addresses: | |/\ | || Biochem/Biophysics | brian@bert.chem.wsu.edu | || \\ WSU || Washington St. Univ| brian_beck@wsu.edu | |\ - *|| rm 206 Fulmer | URL http://elmo.chem.wsu.edu/~brian | | | || Pullman, WA | VOICE (509) 335-4083 | | \___________|| 99164-4660 | FAX (509) 335-9688 | ============================================================================= From P8946019@vmsuser.acsu.unsw.EDU.AU Thu Dec 7 21:11:42 1995 Received: from vmsuser.acsu.unsw.EDU.AU for P8946019@vmsuser.acsu.unsw.EDU.AU by www.ccl.net (8.6.10/950822.1) id VAA25957; Thu, 7 Dec 1995 21:03:59 -0500 From: Received: from vmsuser.acsu.unsw.EDU.AU by vmsuser.acsu.unsw.EDU.AU (PMDF V4.3-13 #6323) id <01HYKDHE6MVE8XQADR@vmsuser.acsu.unsw.EDU.AU>; Fri, 08 Dec 1995 13:07:59 +1000 Date: Fri, 08 Dec 1995 13:07:59 +1000 Subject: Calcs with STOs To: chemistry@www.ccl.net Message-id: <01HYKDHE6MVG8XQADR@vmsuser.acsu.unsw.EDU.AU> X-VMS-To: IN%"chemistry@www.ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear Computational Chemist Do you know if there are any programs that use Slater Type Orbitals, as a basis set, in circulation? Thanks, Hugh