From pueyo@pinon.ccu.uniovi.es Thu Oct 23 06:32:36 1997 Received: from opalo.etsiig.uniovi.es for pueyo@pinon.ccu.uniovi.es by www.ccl.net (8.8.3/950822.1) id FAA05199; Thu, 23 Oct 1997 05:50:17 -0400 (EDT) Received: from pinon.ccu.uniovi.es (pinon.ccu.uniovi.es) by etsiig.uniovi.es (PMDF V5.0-7 #4541) id <01IP56K8UZZSAATXJV@etsiig.uniovi.es>; Thu, 23 Oct 1997 10:52:55 +0100 (GMT) Received: (from pueyo@localhost) by pinon.ccu.uniovi.es (8.8.5/8.7.3) id KAA08375; Thu, 23 Oct 1997 10:54:06 +0200 (METDST) Date: Thu, 23 Oct 1997 10:54:06 +0200 (METDST) From: Victor Lua~na Subject: Re: CCL:Crystal structure viewer To: chemistry-request@www.ccl.net, chemistry@www.ccl.net Message-id: <199710230854.KAA08375@pinon.ccu.uniovi.es> MIME-version: 1.0 Content-type: text/plain; charset=X-roman8 Content-transfer-encoding: 7bit Keith Refson asked for a crystal structure viewer program for unix machines. You can try tessel. Source code and an extense documentation is available on: http://www.uniovi.es/~quimica.fisica/qcg/tessel/tessel.html Whereas tessel does no directly provide screen plots of the crystal structures, it produces molecular models to be rendered with freeware programs into high quality pictures, or interactively manipulated with virtual reality viewers (vrweb and geomview, for instance). Best regards, Victor Lua~na victor@carbono.quimica.uniovi.es -- HomePage %%http://www3.uniovi.es/~quimica.fisica/qcg/vlc/luana.html%% NOTICE: Return addresses contain spurius %'s to delude brainless spammers +----------------------------------------------+ +---^---/ / ! Victor Lua~na ! | ~ / Just in case ! Departamento de Quimica Fisica y Analitica ! | | you don't ! Universidad de Oviedo, 33006-Oviedo, Spain ! < / remember ! e-mail: %%victor@carbono.quimica.uniovi.es%% ! | / where Oviedo ! phone: (34)-8-5103491 fax: (34)-8-5103125 ! |____ ___/ is ;-) +----------------------------------------------+ \/ From khass1@ford.com Thu Oct 23 07:32:29 1997 Received: from mailfw2.ford.com for khass1@ford.com by www.ccl.net (8.8.3/950822.1) id HAA05516; Thu, 23 Oct 1997 07:04:36 -0400 (EDT) Received: by mailfw2.ford.com id AA04927 (InterLock SMTP Gateway 3.0 for chemistry@www.ccl.net); Thu, 23 Oct 1997 07:04:38 -0400 Message-Id: <199710231104.AA04927@mailfw2.ford.com> Received: by mailfw2.ford.com (Internal Mail Agent-2); Thu, 23 Oct 1997 07:04:38 -0400 Received: by mailfw2.ford.com (Internal Mail Agent-1); Thu, 23 Oct 1997 07:04:38 -0400 From: Ken Hass To: "'chemistry@www.ccl.net'" Subject: ADF on IBM SP Date: Thu, 23 Oct 1997 07:00:54 -0400 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable We are attempting to install ADF 2.3 under MPI on an IBM SP computer. = The code compiles without difficulty, but gives an `Illegal instruction' = error when executed. We may well not have the environment correctly = configured for ADF. Has anyone else managed to get parallel ADF working = under MPI on the SP? If so, could you share with us your experiences? Thank you, Ken Hass e-mail: khass1@ford.com =20 Ford Motor Company phone: (313) 322-0098 SRL MD-3028 FAX: (313) 322-7044 Dearborn MI 48121-2053 =09 From tomas.oberg@bergstrom-oberg.se Thu Oct 23 08:32:29 1997 Received: from mailb.telia.com for tomas.oberg@bergstrom-oberg.se by www.ccl.net (8.8.3/950822.1) id HAA05693; Thu, 23 Oct 1997 07:56:50 -0400 (EDT) Received: from d1o23.telia.com (root@d1o23.telia.com [195.198.246.241]) by mailb.telia.com (8.8.5/8.8.5) with ESMTP id NAA23781 for ; Thu, 23 Oct 1997 13:56:50 +0200 (MET DST) Received: from t1o23p31.telia.com (t1o23p31.telia.com [195.198.246.31]) by d1o23.telia.com (8.8.5/8.8.5) with SMTP id NAA01146 for ; Thu, 23 Oct 1997 13:56:48 +0200 (MET DST) Received: by t1o23p31.telia.com with Microsoft Mail id <01BCDFBB.A74FBB30@t1o23p31.telia.com>; Thu, 23 Oct 1997 13:57:51 +0200 Message-ID: <01BCDFBB.A74FBB30@t1o23p31.telia.com> From: "Tomas Oberg, Bergstrom & Oberg" To: "'chemistry@www.ccl.net'" Subject: Evaluation version of MultiSimplex Date: Thu, 23 Oct 1997 13:45:44 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable A free and fully working evaluation version of the MultiSimplex = software, for sequential experimental design and optimization, is now = available for download at: http://www.multisimplex.com Best regards, Tomas Oberg info@multisimplex.com From nbaker@chemcca10.ucsd.edu Thu Oct 23 11:32:31 1997 Received: from mailbox2.ucsd.edu for nbaker@chemcca10.ucsd.edu by www.ccl.net (8.8.3/950822.1) id LAA06438; Thu, 23 Oct 1997 11:29:07 -0400 (EDT) Received: from chemcca10.ucsd.edu (chemcca10.ucsd.edu [132.239.68.250]) by mailbox2.ucsd.edu (8.8.5/8.6.9) with SMTP id IAA14845 for <@ucsd.ucsd.edu:chemistry@www.ccl.net>; Thu, 23 Oct 1997 08:29:07 -0700 (PDT) Received: by chemcca10.ucsd.edu (951211.SGI.8.6.12.PATCH1502/931108.SGI.ANONFTP) id IAA22081; Thu, 23 Oct 1997 08:29:07 -0700 Date: Thu, 23 Oct 1997 08:29:06 -0700 (PDT) From: "Nathan A. Baker" To: CCL Subject: Win95 Macromolecular Rendering? Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi -- I was wondering if anyone knew of any programs (besides RasMol) for rendering molecules with large numbers (~10000) of atoms for Windows 95 or NT. Thanks in advance! ---------------------------------------- Nathan Baker * nbaker@chemcca10.ucsd.edu Department of Chemistry and Biochemistry University of California, San Diego McCammon Research Group Ph:619/534-2798 ---------------------------------------- From borghet@ipruniv.cce.unipr.it Thu Oct 23 11:46:44 1997 Received: from ipruniv.cce.unipr.it for borghet@ipruniv.cce.unipr.it by www.ccl.net (8.8.3/950822.1) id KAA06262; Thu, 23 Oct 1997 10:41:33 -0400 (EDT) Received: from Lorentz.biomed.unipr.it by ipruniv.cce.unipr.it (AIX 3.2/UCB 5.64/4.03) id AA30431; Thu, 23 Oct 1997 16:41:23 +0100 Message-Id: <344F61E8.DDCEF5C1@ipruniv.cce.unipr.it> Date: Thu, 23 Oct 1997 16:40:40 +0200 From: lorentz X-Mailer: Mozilla 4.0 [en] (Win95; I) Mime-Version: 1.0 To: Computational Chemistry List Subject: Modeller 4.0 X-Priority: 3 (Normal) Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear Netters, I have a problem with the program Modeller v 4.0 ; the compilation of sources on a Digital Workstation gone right,but when I try to run some demo the program answer me : Fortl : Insufficient memory to load Fortran RTL message. I don't understand why ? I 've 128 MB of RAM and 364 MB of swap file; moveover my debugger say that the executable haven't symbol table. Could someone help me ? Thanking in advance for whot you can do about it Best Wishes Antonello Romani //\\__________________________________________ \\// Antonello Romani Istituto di Patologia Generale Plesso Biotecnologico Integrato Facoltà di Medicina e Chirurgia Università degli Studi di Parma via Volturno 39 43100 Parma E-Mail : A.Romani@leonardo.biomed.unipr.it (borghet@ipruniv.cce.unipr.it) _____________________________________________ //\\ \\// From khislop@julian.uwo.ca Thu Oct 23 12:32:32 1997 Received: from romeo.its.uwo.ca for khislop@julian.uwo.ca by www.ccl.net (8.8.3/950822.1) id MAA06810; Thu, 23 Oct 1997 12:06:22 -0400 (EDT) Received: from panther.uwo.ca by romeo.its.uwo.ca with ESMTP id MAA28187; Thu, 23 Oct 1997 12:06:18 -0400 (EDT) Received: from localhost by panther.uwo.ca with SMTP id MAA25571; Thu, 23 Oct 1997 12:06:18 -0400 (EDT) Date: Thu, 23 Oct 1997 12:06:17 -0400 (EDT) From: kelly hislop X-Sender: khislop@panther.uwo.ca To: chemistry@www.ccl.net Subject: Kintecus Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII To James Ianni, We have downloaded Kintecus with the intension of modelling photochemical reactions. We haven't been able to give it a test drive, however, because I don't know what to do with "hv". I entered an equation of the form X + hv ==> Y but do not have a reaction rate. I have a quantum yield and a file containing the hv profile. The program is looking for a rate constant for this reaction and so it will not run "kintecus -c". Could you help? I've read through your instructions and modelled a simple, non-photochemical reaction so I am familiar with the basics. I understand that you do not give support to unregistered users but hope that this request, which will allow us to do a "test drive", will be granted. Sincerely, K.Hislop Chemistry Dept. University of Western Ontario