From chemistry-request@server.ccl.net Thu Dec 2 06:15:24 1999 Received: from nic.upatras.gr (nic.upatras.gr [150.140.129.30]) by server.ccl.net (8.8.7/8.8.7) with SMTP id GAA21948 for ; Thu, 2 Dec 1999 06:15:17 -0500 Received: (qmail 16218 invoked from network); 2 Dec 1999 10:07:51 -0000 Received: from titanas.chemistry.upatras.gr (150.140.180.134) by nic.upatras.gr with SMTP; 2 Dec 1999 10:07:51 -0000 Received: (qmail 245 invoked from network); 2 Dec 1999 09:44:39 -0000 Received: from rea.chemistry.upatras.gr (HELO chemistry.upatras.gr) (150.140.180.157) by titanas.chemistry.upatras.gr with SMTP; 2 Dec 1999 09:44:39 -0000 Message-ID: <38464ABC.61722200@chemistry.upatras.gr> Date: Thu, 02 Dec 1999 12:32:28 +0200 From: Demetrios Xenides X-Mailer: Mozilla 4.5 [en] (Win95; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: VRML and Internet Explorer? Content-Type: text/plain; charset=iso-8859-7 Content-Transfer-Encoding: 7bit Hi all! Someone asked about VRML and if there is a patch or sth. (he called it "add on") in order to work with molecules via Internet Explorer. Since I'm not familiar with the matter I offered to ask the CCL community (!!!!!!!!). Any suggestion is very much wellcome... DX From chemistry-request@server.ccl.net Thu Dec 2 07:15:15 1999 Received: from cmbi1.cmbi.kun.nl (cmbi1.cmbi.kun.nl [131.174.88.30]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA23050 for ; Thu, 2 Dec 1999 07:15:14 -0500 Received: from cammsg9.cmbi.kun.nl (cmbi.kun.nl) [131.174.88.9] by cmbi1.cmbi.kun.nl with esmtp id 11tU5G-00B4Nf-00; Thu, 02 Dec 1999 12:07:34 +0100 Sender: borkent@ccl.net Message-ID: <384652F2.D755530A@cmbi.kun.nl> Date: Thu, 02 Dec 1999 12:07:30 +0100 From: Hens Borkent Organization: cmbi X-Mailer: Mozilla 4.51 [en] (X11; I; IRIX 6.5 IP22) X-Accept-Language: en MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: Change of name Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit The CAOS/CAMM Center, University of Nijmegen, The Netherlands, announces a change of its name to CMBI: Centre for Molecular and Biomolecular Informatics. New director is Prof. Gert Vriend, moving from EMBL Heidelberg. As a consequence, our web address has also been changed, to http://www.cmbi.kun.nl/ Similarly, cmbi becomes the domain name in our e-mail addresses. People maintaining bookmarks or links to the Centre are kindly asked to edit the URL, to reflect the new situation. The former web site http://www.caos.kun.nl/ describes some translation rules for URL's, and examples of new links for copying (MOLDEN, Mol4D, SRS, Bio-Toolkit, etc.). In short: caos.kun.nl -> cmbi.kun.nl /caos/ -> /cheminf/ /camm/ -> /cheminf/ /cammsa/ -> /bioinf/ Example: http://www.caos.kun.nl/tutorials/camm/mopac/comp.html becomes http://www.cmbi.kun.nl/tutorials/cheminf/mopac/comp.html With apologies for multiple postings, -- ***** J.H. (Hens) Borkent, CMBI, *CMBI * P.O. Box 9010, 6500 GL Nijmegen, The Netherlands * / * Tel 0031 24 36 52137 Fax 0031 24 36 52977 * CMBI* http://www.cmbi.kun.nl/ CAOS/CAMM Center is now ***** Centre for Molecular and Biomolecular Informatics From chemistry-request@server.ccl.net Thu Dec 2 08:09:36 1999 Received: from POP3.tu-dresden.de (POP3.tu-dresden.de [141.30.2.83]) by server.ccl.net (8.8.7/8.8.7) with SMTP id IAA23324 for ; Thu, 2 Dec 1999 08:09:35 -0500 Received: from rmail.urz.tu-dresden.de by rks3 with SMTP (PP); Thu, 2 Dec 1999 12:59:11 +0100 Received: from coch03.chm.tu-dresden.de by rmail with SMTP (IC-PP); Thu, 2 Dec 1999 12:59:31 +0100 Received: by coch03.chm.tu-dresden.de (AIX 4.1/UCB 5.64/4.03) id AA16056; Thu, 2 Dec 1999 13:00:12 +0100 Date: Thu, 2 Dec 1999 13:00:12 +0100 From: mann@coch03.chm.tu-dresden.de (Matthias Mann) Message-Id: <9912021200.AA16056@coch03.chm.tu-dresden.de> To: CHEMISTRY@ccl.net Subject: MOPAC97 under AIX or Linux ? Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Md5: 021BMmJdsuQQgJpdmXcfyg== Dear all, has anyone successfull installed the MOPAC97 source (distributed with the WinMOPAC software) under IBM AIX and/or under Linux ? The Makefile is pepared for use with DEC, SPARC and SGI only; compilation under AIX and LINUX works, but results in binaries which will crash for larger molecules. The message is: INSUFFICIENT MEMORY. MEMORY NEEDED: 2067088 BYTES The reason seems to be the "getmem" routine, which doesn't return correct values. Any suggestions ? Thanks, Matthias -- Dr. Matthias Mann Fachrichtung Chemie der TU Dresden D-01069 Dresden, Mommsenstr. 13 Tel.: +49 (351) 463-4286 / Fax: -7030 Email: Matthias.Mann@chemie.tu-dresden.de From chemistry-request@server.ccl.net Thu Dec 2 08:50:19 1999 Received: from c008.sfo.cp.net (c008-h013.c008.sfo.cp.net [209.228.14.202]) by server.ccl.net (8.8.7/8.8.7) with SMTP id IAA23567 for ; Thu, 2 Dec 1999 08:50:18 -0500 Message-Id: <199912021350.IAA23567@server.ccl.net> Received: (cpmta 7360 invoked from network); 2 Dec 1999 04:42:59 -0800 Received: from pcb4122.univ-lemans.fr (193.52.30.155) by smtp.cristal.org with SMTP; 2 Dec 1999 04:42:59 -0800 X-Sent: 2 Dec 1999 12:42:59 GMT X-Sender: pop@mail.cristal.org X-Mailer: QUALCOMM Windows Eudora Pro Version 4.0.1 Date: Thu, 02 Dec 1999 13:42:16 +0100 To: CHEMISTRY@ccl.net From: Armel Le Bail Subject: Re: CCL:SHELLX-97 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" >{*} Can anyone out there provide me a URL for the aforementioned >{*} crystallography program? 3 different web searches have not proven >{*} fruitful. Have a look at : http://shelx.uni-ac.gwdg.de/SHELX/index.html Note that a "Crystallography Source Code Museum" is now open at : http://sdpd.univ-lemans.fr/museum/ This is only of some interest to programmers and does not contain any executable, and few recent codes (certainly not SHELX-97, only SHELX-76). Old codes are welcome ! Best, Armel Le Bail - Universite du Maine, Laboratoire des Fluorures, CNRS ESA 6010, Av. O. Messiaen, 72085 Le Mans Cedex 9, France http://www.cristal.org/ From chemistry-request@server.ccl.net Thu Dec 2 10:05:52 1999 Received: from rzusuntk.unizh.ch (rzumail2.unizh.ch [130.60.128.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA24173 for ; Thu, 2 Dec 1999 10:05:51 -0500 Received: [from rzusgif.unizh.ch (chburger@rzusgif.unizh.ch [130.60.68.19]) by rzusuntk.unizh.ch (8.8.5/SMI-5.31) with ESMTP id OAA24970 for ; Thu, 2 Dec 1999 14:58:33 +0100 (MET)] Date: Thu, 2 Dec 1999 14:58:33 +0100 From: "Dr. Peter Burger" To: CHEMISTRY@ccl.net Subject: CCL: Comparative Linux quantum chemistry benchmark Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, just thought that there might be some interest for some comparative Linux DFT benchmark data for a variety of programs. Note that this is just a short test, i.e. your mileage may (will) vary for other systems. The time required for one SCF-cycle was chosen as criterion. Standard SCF-convergence criteria implemented in the programs were used. Peter --------------------------------------------- Peter Burger Anorg.-chem. Institut University of Zuerich chburger@aci.unizh.ch --------------------------------------------- General Setup: Hardware: ASUS P2BD, dual processor boards, 512 MB RAM memory, fast EIDE HD's: 20.4 GB, 7'200 rpm, UDMA2 mode CPU's PII/PIII, kernel: Linux 2.2.9-SMP, SuSE 6.1 parallel runs: mpich/MPI or pvm over 100 Mb Fast Ethernet network. (Exemplary tests show that the codes seem to scale very nicely with clock frequency). All times are walltimes: Machines have been performing no jobs otherwise. 23 heavy atoms (C,N,O), 18 H atoms. basis sets varying from 358-389 basis functions. DFT: BP86 functional, default (medium) grid: ------------------------------------------------------------------------- reference-98 (6-31G*) On PIII-550 1 CPU, 381 basis function 235 min/15 cycle = 940 sec/cycle 2 CPU's, shared mem 129 min/15 SCF cycle = 516 sec/cycle ------------------------------------------------------------------------- QCHEM ver 1.2: On PII-450 standard grid, basis (381) 169 min/12 SCF = 844 sec/cycle (extrapolated to 550 MHz, 680 sec/cycle) ------------------------------------------------------------------------- Jaguar v 3.5 rel 50: On PIII-550 (quick accuracy for pseudospectral method) 381 SCF basis functions: 64 min/11 SCF cycl. = 349 sec/cycle ------------------------------------------------------------------------- ADF-99 ON PII-400 1 CPU: 389 SCF basis functions: 191 min, 17 SCF cycles = 674 sec/cycle (including setup/analysis) (127 min for 17 SCF cycles) = (448 sec/cycle) (extrapolated to 550 MHz, 326 sec/cycle) 10 CPUs, parallel (PVM) latest version: 8 x PII 400, 2x PII-450 389 SCF basis functions: 30 min, 17 SCF cycles = 106 sec/cycle (including setup/analysis) (20 min for 17 SCF cyc.) = (71 sec/cycle) ------------------------------------------------------------------------- DMOL 3.5 On PIII-550 1 CPU 358 SCF basis functions 49 min/18 SCF cycl. = 163 sec/cycle 8 CPU's parallel MPI (mpich), 2x PIII 550, 6 x PII 400 358 SCF basis fucntions 10 min/16 SCF cycl. = 38 sec/cycle ------------------------------------------------------------------------- Turbomole, RIDFT method, On PIII-550 1 CPU ver. 5.1 389 SCF basis functions 20 min/12 SCF cycles = 100 sec/cycle 6 CPU's parallel, (ver 4.9), 2x PIII-550, 2x PII-450,2x PII 400 6 min/12 SCF cycles = 30 sec/cycle 12 CPU's, 2x PIII-550, 2x PII-450, 8x PII 400 4 min/12 SCF cycles = 20 sec/cycle Turbomole, DFT method ------------------------- 1 CPU, 1 PIII-550 (last cycle with large grid) (rel 5.1) 102 min, 10 SCF cycles = 610 sec/cycle 12 CPUs (rel. 4.9) 12 CPU's, 2x PIII-550, 2x PII-450, 8x PII 400 11 sec 30 min, 10 SCF cycles = 68 sec/cycle ------------------------------------------------------------------------- From chemistry-request@server.ccl.net Thu Dec 2 10:52:03 1999 Received: from ccshst09.cs.uoguelph.ca (ccshst09.cs.uoguelph.ca [131.104.96.18]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA24541 for ; Thu, 2 Dec 1999 10:52:03 -0500 Received: from ccshst01 (wtian@ccshst01.cs.uoguelph.ca [131.104.96.81] (may be forged)) by ccshst09.cs.uoguelph.ca (8.8.6 (PHNE_17135)/8.8.6) with SMTP id JAA19300 for ; Thu, 2 Dec 1999 09:44:46 -0500 (EST) Date: Thu, 2 Dec 1999 09:44:46 -0500 (EST) From: WeiQuan Tian X-Sender: wtian@ccshst01 To: chemistry@ccl.net Subject: Re: CCL:Gaussian on Clusters In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I should be more specific about my question. The clusters mean the clusters of computer connected together doing computations. Wei Quan Tian On Wed, 1 Dec 1999, WeiQuan Tian wrote: > > Dear Lister: > > Does anyone know anygroup running Gaussian 98 or 94 on clusters? What > are the operating system and hardware? > > I will summarize the responces. > > Wei Quan Tian > > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > From chemistry-request@server.ccl.net Thu Dec 2 11:09:07 1999 Received: from central.hub.nih.gov (central.hub.nih.gov [128.231.90.100]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA24692 for ; Thu, 2 Dec 1999 11:09:06 -0500 Received: by central.hub.nih.gov with Internet Mail Service (5.5.2650.21) id ; Thu, 2 Dec 1999 10:01:55 -0500 Message-ID: <0FA44B6A6130D2119B1D00805FEA9902034AB96E@nihexchange5.nih.gov> From: "Kline, Richard (NIDA)" To: "'CHEMISTRY@ccl.net'" Subject: Browser Question Date: Thu, 2 Dec 1999 10:01:36 -0500 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-Type: text/plain; charset="windows-1252" Dear netters, We at NIDA are in the development phase of a web based chemical database of CNS compounds. A question has arisen as to which browser(s) we should be developing our web application for. The question for the CCL is, except for the obvious browsers (Netscape and IE) are there any other browsers (e.g., Opera, etc) being used by a significant number of researchers? Your response is appreciated. Rik Kline Richard Kline, Ph.D. DTR&D/NIDA/NIH 6001 Executive Blvd, Room 4123, MSC 9551 Bethesda, MD 20892-9551 Phone: 301-443-8293 Fax: 301-443-2599 mailto: rik@nih.gov From chemistry-request@server.ccl.net Thu Dec 2 10:16:32 1999 Received: from rzusuntk.unizh.ch (rzumail2.unizh.ch [130.60.128.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA24303 for ; Thu, 2 Dec 1999 10:16:31 -0500 Received: [from rzusgif.unizh.ch (chburger@rzusgif.unizh.ch [130.60.68.19]) by rzusuntk.unizh.ch (8.8.5/SMI-5.31) with ESMTP id PAA27653 for ; Thu, 2 Dec 1999 15:09:15 +0100 (MET)] Date: Thu, 2 Dec 1999 15:09:14 +0100 From: "Dr. Peter Burger" To: CHEMISTRY@ccl.net Subject: CCL:Linux DFT benchmarks Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear netters, forgot to mention: The default grids of the programs were chosen. Peter From chemistry-request@server.ccl.net Thu Dec 2 13:02:47 1999 Received: from md2.huji.ac.il (md2.huji.ac.il [132.64.169.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA25343 for ; Thu, 2 Dec 1999 13:02:45 -0500 Received: from md2.huji.ac.il (kat.md.huji.ac.il [132.64.161.28]) by md2.huji.ac.il (8.9.3/8.9.3) with ESMTP id SAA14297 for ; Thu, 2 Dec 1999 18:55:19 +0200 (IST) Sender: tzvika_a@md2.huji.ac.il Message-ID: <3846A476.28565402@md2.huji.ac.il> Date: Thu, 02 Dec 1999 18:55:18 +0200 From: Tzvika Aviv X-Mailer: Mozilla 4.05 [en] (X11; I; IRIX64 6.5 IP30) MIME-Version: 1.0 To: "'CHEMISTRY@ccl.net'" Subject: autodock3 and flexable ligand Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi all I'm trying to dock a peptide to an enzyme, since I know the binding site I want to use autodock3 to search for the best conformotion of the ligand in it's place (not using the random initation). I tried to use this parametrs at the .dpf file: # Initial Translation, Quaternion and Torsions tran0 0.0 0.0 0.0 # initial coordinates/A or "random" quat0 1.0 0.0 0.0 0.0 # initial quaternion or "random" ndihe 30 # number of initial torsions dihe0 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. but the peptide moves out of the binding site. (when I use the peptide as a rigid molecule, It is not moving out). Does anybody know how to set the parametrs for this kind of runs? (a conformation search on a ligand at a binding site) tzvika tzvika aviv e-mail: tzvika_a@md2.huji.ac.il pharmacy school hebrew university jerusalem From chemistry-request@server.ccl.net Thu Dec 2 15:38:36 1999 Received: from castor.rice.edu (castor.rice.edu [128.42.81.29]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA26219 for ; Thu, 2 Dec 1999 15:38:35 -0500 Received: from localhost (knk@localhost) by castor.rice.edu (AIX4.3/8.9.3/8.9.3) with ESMTP id NAA16410 for ; Thu, 2 Dec 1999 13:28:31 -0600 Date: Thu, 2 Dec 1999 13:28:31 -0600 (CST) From: "Konstantin N. Kudin" To: Computational Chemistry List Subject: Re: CCL:Comparative Linux quantum chemistry benchmark Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 2 Dec 1999, Dr. Peter Burger wrote: > Dear netters, > > just thought that there might be some interest for some comparative Linux > DFT benchmark data for a variety of programs. Note that this is > just a short test, i.e. your mileage may (will) vary for other systems. > > The time required for one SCF-cycle was chosen as criterion. Standard SCF-convergence > criteria implemented in the programs were used. > > Peter > --------------------------------------------- > Peter Burger > Anorg.-chem. Institut > University of Zuerich > chburger@aci.unizh.ch > --------------------------------------------- > Dear Dr. Burger Could you enlighten the general public what the "default" grids were, convergence of the density matrix, accuracy of the final energy, etc? Otherwise your results appear to be somewhat meaningless. Sincerely, Konstantin Kudin From chemistry-request@server.ccl.net Thu Dec 2 16:33:36 1999 Received: from sumter.awod.com (sumter.awod.com [198.81.225.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA26506 for ; Thu, 2 Dec 1999 16:33:36 -0500 Received: from [208.140.97.66] (wa0066.tnt2.awod.com [208.140.97.66]) by sumter.awod.com (8.8.7/8.8.8) with SMTP id PAA18648; Thu, 2 Dec 1999 15:26:14 -0500 (EST) (envelope-from netsci@awod.com) Date: Thu, 2 Dec 1999 15:26:14 -0500 (EST) X-Sender: arichon@awod.com Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: netsci@awod.com (Network Science) Subject: Student Award Winners The Student Stipends for The 2000 Charleston Conferences have awarded and the names of the winners are posted at http://www.netsci.org The awards are made possible by Network Science, Cambridge Crystallographic Data Centre and Chemical Computing Group. The sponsors would like to thank the numerous students and post doctoral fellows who participated. From chemistry-request@server.ccl.net Thu Dec 2 16:33:59 1999 Received: from chem1.usc.edu (chem1.usc.edu [128.125.253.154]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA26518 for ; Thu, 2 Dec 1999 16:33:59 -0500 Received: from usc.edu (jorgevil@futura.usc.edu [128.125.14.59]) by chem1.usc.edu (8.8.4/8.8.8/usc) with ESMTP id MAA21640 for ; Thu, 2 Dec 1999 12:26:38 -0800 Sender: jorgevil@chem1.usc.edu Message-ID: <3846D782.EC14B714@usc.edu> Date: Thu, 02 Dec 1999 12:33:07 -0800 From: Jordi Villa X-Mailer: Mozilla 4.51 [en] (X11; I; Linux 2.2.5-15 i686) X-Accept-Language: en MIME-Version: 1.0 To: "chemistry@ccl.net" Subject: External charges in GAMESS Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear cclers, I wonder if there is some way to add external charges in GAMESS. Any hint will be very welcome. Jordi -- Jordi Villa i Freixa Department of Chemistry, University of Southern California 3620 S McClintock Av. #418; Los Angeles, CA, USA, 90089-1062 Tlf: 1-(213)-740 7671 Fax: 1-(213)-740 2701 jorgevil@usc.edu http://futura.usc.edu/~jorgevil From chemistry-request@server.ccl.net Thu Dec 2 17:43:18 1999 Received: from igor.wag.caltech.edu (igor.wag.caltech.edu [131.215.33.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA27116 for ; Thu, 2 Dec 1999 17:43:17 -0500 Received: from wag.caltech.edu (octane2 [131.215.33.125]) by igor.wag.caltech.edu (8.9.3/8.9.3) with ESMTP id NAA00710; Thu, 2 Dec 1999 13:35:56 -0800 (PST) Sender: rpm@wag.caltech.edu Message-ID: <3846E63B.FD05D7C@wag.caltech.edu> Date: Thu, 02 Dec 1999 13:35:55 -0800 From: "Richard P. Muller" X-Mailer: Mozilla 4.6 [en] (X11; U; IRIX64 6.4 IP30) X-Accept-Language: en MIME-Version: 1.0 To: Jordi Villa CC: "chemistry@ccl.net" Subject: Re: CCL:External charges in GAMESS References: <3846D782.EC14B714@usc.edu> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Jordi Villa wrote: > > Dear cclers, > > I wonder if there is some way to add external charges in GAMESS. Any > hint will be very welcome. > > Jordi > Last time I checked there wasn't a standard way to do it. Some time ago (Jordi -- my code may still be on Warshel's computers) I hacked up GAMESS and added a common block that contained point charges, which could then be piped through the nuclear attraction integrals in GAMESS. This was an inelegant solution, but it got the job done. Let me know if I can be of more help--I might be able to flip through the GAMESS code and figure out a bit more if this is important to you. -- Richard P. Muller, Ph.D. rpm@wag.caltech.edu http://www.wag.caltech.edu/home/rpm From chemistry-request@server.ccl.net Thu Dec 2 23:33:39 1999 Received: from ChE.UDel.Edu (che.udel.edu [128.175.117.64]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA28674 for ; Thu, 2 Dec 1999 23:33:39 -0500 Received: from che.udel.edu (IDENT:sum@entropy.che.udel.edu [128.175.117.58]) by ChE.UDel.Edu (8.9.3/8.9.3) with ESMTP id WAA07507 for ; Thu, 2 Dec 1999 22:26:14 -0500 (EST) Sender: sum@che.udel.edu Message-ID: <384739D5.6FF84D3E@che.udel.edu> Date: Thu, 02 Dec 1999 22:32:37 -0500 From: "Amadeu K. Sum" Organization: University of Delaware X-Mailer: Mozilla 4.7 [en] (X11; U; Linux 2.2.5-15 i686) X-Accept-Language: en, pt-BR, zh MIME-Version: 1.0 To: chemistry@ccl.net Subject: MOLSIM Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I have been searched unsuccessfully for some information about MOLSIM (a molecular modelling program by P. Linse and A. Wallqvist) in the web. Would anyone know of a pointer for information about this program? Amadeu Sum sum@udel.edu