From owner-chemistry@ccl.net Thu Jul 27 03:10:10 1995 Received: from mserv.rug.ac.be for Patrick.Bultinck@rug.ac.be by www.ccl.net (8.6.10/930601.1506) id DAA12052; Thu, 27 Jul 1995 03:01:42 -0400 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA11840 (5.67b/IDA-1.5 for ); Thu, 27 Jul 1995 09:00:16 +0200 Received: by allserv.rug.ac.be (5.x/SMI-SVR4) id AA09138; Thu, 27 Jul 1995 09:00:57 +0200 Date: Thu, 27 Jul 1995 09:00:56 +0200 (MET DST) From: Patrick Bultinck To: CCL Subject: tcgmsg on SUN SOLARIS Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear, I have thus far succesfully installed tcgmsg on IBM RS6k, DECstations and SGI. To run GAMESS parallelly I wanted to install it on a SunSparcCenter 1000 as well. It runs SOLARIS. Upon typing make all MACHINE=SUN SOLARIS I get a heap of trouble. Namely that in in sockets.c and sockets.h I get identifier incompatibities (pointer to int -> pointer to const etc.). I have tried a number of things, but cannot find the solution. Can anybody else help, or shed some light on how he succesfully installed it ? Thanks, Patrick Bultinck, University of Ghent, Belgium From owner-chemistry@ccl.net Thu Jul 27 09:10:15 1995 Received: from btm2d1.mat.uni-bayreuth.de for wieland@btm2d1.mat.uni-bayreuth.de by www.ccl.net (8.6.10/930601.1506) id JAA15749; Thu, 27 Jul 1995 09:03:05 -0400 From: Received: by btm2d1.mat.uni-bayreuth.de (IBM OS/2 SENDMAIL VERSION 1.3.2)/1.0) id AA0053; Thu, 27 Jul 95 15:00:58 +0200 Message-Id: <9507271300.AA0053@btm2d1.mat.uni-bayreuth.de> Date: Thu, 27 Jul 95 14:55:40 MET To: chemistry@www.ccl.net Subject: Topological Indices Dear Colleagues, I am looking for some simple programs (preferably public-domain, best with sources) that are able to compute topological indices of molecular graphs, no matter which (Wiener-Index, Randic-Index etc.) I would gratefully appreciate any hints to ftp-sites where such software can be found. I tried some WWW-search machines but my key words "topological index" didn't suffice. I will summarize the responses to the list if there are some. Thanks in advance, Best regards, Thomas Wieland +---------------+ Dipl. Math. |+---- +----+| Lehrstuhl II f. Mathematik |\ \ | || Universitaet Bayreuth | \ \ | || | \ \ | || 95440 Bayreuth | \ \\ || Germany | \ \\ || Tel. +49 (921) 553386 | \ \\ || Fax +49 (921) 553385 | \-------|| +---------------+ From owner-chemistry@ccl.net Thu Jul 27 09:21:50 1995 Received: from Mailer.Uni-Marburg.DE for SERGEI@ps1515.chemie.uni-marburg.de by www.ccl.net (8.6.10/930601.1506) id IAA15672; Thu, 27 Jul 1995 08:59:10 -0400 Received: from ps1515.Chemie.Uni-Marburg.DE by Mailer.Uni-Marburg.DE (AIX 3.2/UCB 5.64/20.07.94) id AA19149; Thu, 27 Jul 1995 14:58:45 +0200 Received: from NWS_CHEMIE/MAILQ by ps1515.chemie.uni-marburg.de (Mercury 1.20); 27 Jul 95 14:58:28 GMT+2 Received: from MAILQ by NWS_CHEMIE (Mercury 1.20); 27 Jul 95 14:57:57 GMT+2 To: chemistry@ccl.net, physplmp@mizzou1.missouri.edu From: "Sergei Vyboishchikov" Date: 27 Jul 95 14:57:55 MDT Subject: Summary on Coupled Clusters Return-Receipt-To: "Sergei Vyboishchikov" Priority: normal X-Mailer: Pegasus Mail v2.3 (R5). Message-Id: <2D6140B6176@ps1515.chemie.uni-marburg.de> Dear Netters, I have recently posted a question about the literature concerning the Coupled Cluster methods. S.Gwaltney (gwaltney@qtp.ufl.edu) and D.W.Ewing (ewing@jcvaxa.jcu.edu) have responded, and I am very grateful to them. They recommended the following references: 1. F.Coester, Nucl.Phys.1 (1958) 421. 2. F.Coester and H.K\"ummel, Nucl.Phys.17 (1960) 477. 3. J.Cizek, J.Chem.Phys.45 (1966) 4256. 4. J.Cizek, Adv.Chem.Phys.14 (1969) 35. 5. J.Paldus, J.Cizek, and I.Shavitt, Phys.Rev.A 5 (1972) 50. 6. J.Cizek and J.Paldus, Phys.Scripta 21 (1980) 251. 7. R.J.Bartlett, Annu.Rev.Phys.Chem.32 (1981) 359. 8. R.J.Bartlett, J.Phys.Chem.93 (1989) 1697. 9. J.Paldus, in: Methods in Computational Molecular Physics, eds. S.Wilson and G.H.F.Diercksen (Plenum Press, New York, 1992). 10. R.J.Bartlett and J.F.Stanton, Applications of Post-Hartree-Fock Methods: A Tutorial, in: Reviews in Computational Chemistry, Volume V, eds.K.B.Lipkowitz and D.B.Boyd (VCH, New York, 1994). 11. J.A.Pople, M.Head-Gordon, and K.Raghavachari, J.Chem.Phys.87,5968 (1987). Yours, Sergei Vyboishchikov Universit\"at Marburg sergei@ps1515.chemie.uni-marburg.de From owner-chemistry@ccl.net Thu Jul 27 10:10:24 1995 Received: for jkl@ccl.net by www.ccl.net (8.6.10/930601.1506) id KAA17342; Thu, 27 Jul 1995 10:07:31 -0400 Date: Thu, 27 Jul 1995 10:07:31 -0400 From: Jan Labanowski Message-Id: <199507271407.KAA17342@www.ccl.net> To: chemistry@ccl.net Subject: Macromodel Input/Output e-mail retrieval Cc: jkl@ccl.net Sorry folks for misinformation about retrieving MMIO (Macromoder Input/Output) by e-mail from CCL archives. Some of you have been bitten... The correct instrutions should read: Send a message: select chemistry limit 200kBytes size 50kbytes help encoders cd software/SOURCES/C/MacroModel-InpOut get mmio_46.txt get mmio.tar.Z quit to MAILSERV@ccl.net (I made the limit too small -- forgot about allowing for uuencoded file size increase). Jan Labanowski jkl@ccl.net From owner-chemistry@ccl.net Thu Jul 27 14:25:31 1995 Received: from pwinet.upj.com for DWELROD@pwinet.upj.com by www.ccl.net (8.6.10/930601.1506) id OAA23874; Thu, 27 Jul 1995 14:16:29 -0400 From: Received: from ccMail by pwinet.upj.com (IMA Internet Exchange 1.04b) id 017d65e0; Thu, 27 Jul 95 14:09:34 -0400 Mime-Version: 1.0 Date: Thu, 27 Jul 1995 14:06:41 -0400 Message-ID: <017d65e0@pwinet.upj.com> Subject: Re: CCL:Topological Indices To: chemistry@www.ccl.net, Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Description: cc:Mail note part I've had good luck using Lowell Hall's Molconn-X program. It calculates a large number of topological indices and comes with source. It isn't free, but used to be only $295 for academic users. Contact Dr. Lowell H. Hall Hall Associates Consulting 2 Davis St Quincy, MA 02170 USA (617) 773-4833 or (617) 773-6324 ext 280 ---- Dave Elrod Computer-Aided Drug Discovery Upjohn Laboratories ________________________ Reply Separator _________________________________ Subject: CCL:Topological Indices Author: at INTERNET Date: 07/27/95 02:55 PM Dear Colleagues, I am looking for some simple programs (preferably public-domain, best with sources) that are able to compute topological indices of molecular graphs, no matter which (Wiener-Index, Randic-Index etc.) I would gratefully appreciate any hints to ftp-sites where such software can be found. I tried some WWW-search machines but my key words "topological index" didn't suffice. I will summarize the responses to the list if there are some. Thanks in advance, Best regards, Thomas Wieland +---------------+ Dipl. Math. |+---- +----+| Lehrstuhl II f. Mathematik |\ \ | || Universitaet Bayreuth | \ \ | || | \ \ | || 95440 Bayreuth | \ \\ || Germany | \ \\ || Tel. +49 (921) 553386 | \ \\ || Fax +49 (921) 553385 | \-------|| +---------------+ -------This is added Automatically by the Software-------- -- Original Sender Envelope Address: owner-chemistry@ccl.net -- Original Sender From: Address: wieland@btm2d1.mat.uni-bayreuth.de CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net 73 Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search http://www.ccl.net/chemistry.html | for info send: HELP SEARCH to MAILSERV From owner-chemistry@ccl.net Thu Jul 27 21:25:24 1995 Received: from ramana.chem.yale.edu for heather@ramana.chem.yale.edu by www.ccl.net (8.6.10/930601.1506) id VAA00432; Thu, 27 Jul 1995 21:12:10 -0400 Received: by ramana.chem.yale.edu; Thu, 27 Jul 95 21:12:08 -0400 Date: Thu, 27 Jul 95 21:12:08 -0400 From: Heather Carlson Message-Id: <9507280112.AA04780@ramana.chem.yale.edu> To: CHEMISTRY@ccl.net Subject: smart molecule builder Hello all... I am looking for info on a program. I do not recall the name or who distributes it (someone in academia... I know that doesn't narrow the field much). The basics of the program is that you describe 3D positions of various functionalities, and the program builds a molecule to best fit your input. I understand it is intended for the development of inhibitors. Once you obtain a crystal structure, you can find binding sites & this program will build a prototype of an inhibitor. Thank you, Heather Carlson heather@ramana.chem.yale.edu From owner-chemistry@ccl.net Thu Jul 27 21:37:32 1995 Received: from swan.wcc.wesleyan.edu for ravishan@swan.wcc.wesleyan.edu by www.ccl.net (8.6.10/930601.1506) id VAA00436; Thu, 27 Jul 1995 21:12:55 -0400 Received: by swan.wcc.wesleyan.edu (AIX 3.2/UCB 5.64/4.03) id AA17693; Thu, 27 Jul 1995 21:18:30 -0400 Date: Thu, 27 Jul 1995 21:18:30 -0400 Message-Id: <9507280118.AA17693@swan.wcc.wesleyan.edu> From: "G. Ravishanker" To: chemistry@ccl.net Subject: Srand and rand Hi I am using the following template in my program (XL Fortran on AIX) iseed = 12357 call srand(iseed) do i=1,n a(i) = rand() end do I have been unable to find a way to extract the random number seed at the end, so in case I want to checkpoint my calculation for continuation at a later point I can use that seed to reset the random number generator. Any ideas on how to get this accomplished? Thanks in advance. Ravi -- **************************************************************************** * Ganesan Ravishanker Ph: (203) 685-2104 * * Coordinator of Scientific Computing, Fax:(203) 685-2211 * * Adjunct Associate Professor(Dept. of Chem.) * * Wesleyan University e-mail:ravishan@swan.wcc.wesleyan.edu * * Middletown, CT 06459. * ****************************************************************************