From L330@SUEARN2.bitnet Fri Oct 3 10:28:17 1997 Received: from plearn.edu.pl for L330@SUEARN2.bitnet by www.ccl.net (8.8.3/950822.1) id JAA08968; Fri, 3 Oct 1997 09:35:15 -0400 (EDT) Message-Id: <199710031335.JAA08968@www.ccl.net> Received: from SUEARN2.BITNET by plearn.edu.pl (IBM VM SMTP V2R2) with BSMTP id 0610; Fri, 03 Oct 97 15:21:01 CET Date: Fri, 03 Oct 97 17:11 MSK From: L330%SUEARN2.BITNET@plearn.edu.pl To: CHEMISTRY@www.ccl.net Subject: G: G94 run times for Convex SPP1200 or HP w/PA-7200 Dear CCLers, do somebody know the G94 run times for Convex SPP1200 (test178 data and especially w/parallelization are preferred) ? Or may be there is at least the data for HP workstation w/PA-7200 chip ? Any another estimations of non-empirical quantum chemistry performance on these hardware plattform(s) will be helpful also. Thanks for a help. Nick From PDu@synapticcorp.com Fri Oct 3 14:28:22 1997 Received: from S2 for PDu@synapticcorp.com by www.ccl.net (8.8.3/950822.1) id OAA11055; Fri, 3 Oct 1997 14:15:00 -0400 (EDT) Received: by S2 from localhost (router,SLMAILNT V2.2); Tue, 30 Sep 1997 16:09:30 Eastern Daylight Time Received: by S2 from S47.synapticcorp.com (38.232.56.47::mail daemon; unverified,SLMAILNT V2.2); Tue, 30 Sep 1997 16:09:30 Eastern Daylight Time Comments: Authenticated sender is From: "Ping Du" To: chemistry@www.ccl.net Date: Tue, 30 Sep 1997 15:17:31 +0000 Subject: 3D to 2D Conversion Priority: normal X-mailer: Pegasus Mail for Windows (v2.23) Message-Id: <19970930160930.15ead476.in@S2> Hi, This question may have been posted before: is there software that converts 3D models into 2D drawings that clearly display atoms and bonds without overlapping, much like what a chemist would draw by hand? -- Ping Du *~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~* Ping Du, PhD Senior Scientist, Computational Chemistry Email: pdu@synapticcorp.com Synaptic Pharmaceutical Corporation Tel: (201) 261-1331x642 215 College Road, Paramus, NJ 07652 Fax: (201) 261-0623 *~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~* From wdi@TORVS.CCC.Uni-Erlangen.DE Sat Oct 4 08:28:27 1997 Received: from enar.organik.uni-erlangen.de for wdi@TORVS.CCC.Uni-Erlangen.DE by www.ccl.net (8.8.3/950822.1) id IAA14733; Sat, 4 Oct 1997 08:27:53 -0400 (EDT) Received: from wtewael (wtewael.organik.uni-erlangen.de) by enar.organik.uni-erlangen.de with SMTP id AA23923 for chemistry@www.ccl.net (5.65c/IDA-1.4.4/bs-02); Sat, 4 Oct 1997 14:28:12 +0100 Received: (from wdi@localhost) by wtewael (950413.SGI.8.6.12/950213.SGI.AUTOCF) id OAA23782; Sat, 4 Oct 1997 14:28:10 +0100 From: "Wolf-Dietrich Ihlenfeldt" Message-Id: <9710041428.ZM23780@eros.ccc.uni-erlangen.de> Date: Sat, 4 Oct 1997 14:28:09 +0100 In-Reply-To: "Ping Du" "CCL:3D to 2D Conversion" (Sep 30, 15:17) References: <19970930160930.15ead476.in@S2> Reply-To: wdi@eros.ccc.uni-erlangen.de X-Phones: +49-9131-85-6579 X-Fax: +49-9131-85-6566 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: "Ping Du" Subject: Re: CCL:3D to 2D Conversion Cc: chemistry@www.ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 8bit On Sep 30, 15:17, Ping Du wrote: > Subject: CCL:3D to 2D Conversion > > Hi, > > This question may have been posted before: is there software that > converts 3D models into 2D drawings that clearly display atoms and > bonds without overlapping, much like what a chemist would draw by > hand? > > -- Ping Du Yes. See http://schiele.organik.uni-erlangen.de/services/gif.html A basic software package is even free (http://schiele.organik.uni-erlangem.de/cactvs/), and companies can purchase support to solve their local scripting/conversion problems (a number already did). -- Dr. Wolf-D. Ihlenfeldt Computer Chemistry Center, University of Erlangen-Nuernberg Naegelsbachstrasse 25, D-91052 Erlangen (Germany) Tel (+49)-(0)9131-85-6579 Fax (+49)-(0)9131-85-6566 --- The three proven methods for ultimate success and fame: 1) Nakanu nara koroshite shimae hototogisu 2) Nakanu nara nakasete miseyou hototogisu 3) Nakanu nara naku made matou hototogisu From jochen@pc1.uni-duesseldorf.de Sat Oct 4 11:28:29 1997 Received: from sirene.rz.uni-duesseldorf.de for jochen@pc1.uni-duesseldorf.de by www.ccl.net (8.8.3/950822.1) id KAA15456; Sat, 4 Oct 1997 10:48:56 -0400 (EDT) Received: from bacchus.pc1.uni-duesseldorf.de by sirene.rz.uni-duesseldorf.de with SMTP (PP); Sat, 4 Oct 1997 16:39:07 +0200 Received: by bacchus.pc1.uni-duesseldorf.de (5.65v3.2/1.1.10.5/06Jan97-0309PM) id AA26664; Sat, 4 Oct 1997 16:48:55 +0200 Date: Sat, 4 Oct 1997 16:48:55 +0200 From: Jochen Kuepper Message-Id: <9710041448.AA26664@bacchus.pc1.uni-duesseldorf.de> To: chemistry@www.ccl.net Subject: parsing zmat MIME-version: 1.0 Content-type: text/plain; charset="ISO-8859-1" Content-transfer-encoding: quoted-printable Content-Md5: 9QmX/d6BXFfecStyj9YsDw== Dear All, I am looking for source code (preferably C/C++, but any language is = wellcome) to parse z-matrices. I would like to read in Gaussian94 z-matrices, but = any=20 kind of parser is wellcome. I will summarize to the list. Thank you, Jochen ----------------------------------------------------------------------- Jochen K=FCpper Heinrich-Heine-Universit=E4t D=FCsseldorf = jochen@uni-duesseldorf.de Institut f=FCr Physikalische Chemie I Universit=E4tsstrasse 1, Geb 26.43.02.19 phone ++49-211-8113681 40225 D=FCsseldorf fax ++49-211-8115195 Germany http://www-public.rz.uni-duesseldorf.de/~jochen -----------------------------------------------------------------------