From ccl@probe.ac1.uni-duesseldorf.de Thu Aug 11 08:31:36 1994 Received: from probe.ac1.uni-duesseldorf.de for ccl@probe.ac1.uni-duesseldorf.de by www.ccl.net (8.6.9/930601.1506) id IAA17427; Thu, 11 Aug 1994 08:30:21 -0400 Received: by probe.ac1.uni-duesseldorf.de (5.61/1.34) id AA03315; Thu, 11 Aug 94 14:33:44 +0200 From: ccl@probe.ac1.uni-duesseldorf.de (Computational Chemistry List) Message-Id: <9408111233.AA03315@probe.ac1.uni-duesseldorf.de> Subject: QCPE does not answer To: chemistry@ccl.net (Theochem-Liste) Date: Thu, 11 Aug 1994 13:33:42 +0100 (MET) X-Mailer: ELM [version 2.4 PL2] Content-Type: text Content-Length: 246 Hi netters! Half a year ago, our computer center ordererd a license of MOPAC93. They sent the license sheet to QCPE and then ... nothing happenend! E-mails were not answered. Does anyone of you made similar experience? Greetings Kay Kreidler From adit@Kodak.COM Thu Aug 11 09:31:37 1994 Received: from Kodak.COM for adit@Kodak.COM by www.ccl.net (8.6.9/930601.1506) id JAA18759; Thu, 11 Aug 1994 09:21:21 -0400 Received: from bcc9.kodak.com by Kodak.COM (5.61+/2.1-Eastman Kodak) id AA24802; Thu, 11 Aug 94 09:30:30 -0400 Reply-To: adit@Kodak.COM Received: by bcc9.kodak.com (4.1/SMI-4.1) id AA03832; Thu, 11 Aug 94 09:23:02 EDT Date: Thu, 11 Aug 94 09:23:02 EDT From: adit@Kodak.COM (Adi Treasurywala) Message-Id: <9408111323.AA03832@bcc9.kodak.com> To: chemistry@ccl.net Subject: In praise of QCPE. > From chemistry-request@ccl.net Thu Aug 11 08:58:36 1994 > From: ccl@probe.ac1.uni-duesseldorf.de (Computational Chemistry List) > Subject: CCL:QCPE does not answer > To: chemistry@ccl.net (Theochem-Liste) > Date: Thu, 11 Aug 1994 13:33:42 +0100 (MET) > X-Mailer: ELM [version 2.4 PL2] > Content-Type> : > text> > Content-Length: 628 > Sender: chemistry-request@ccl.net > > Hi netters! > > Half a year ago, our computer center ordererd a license of MOPAC93. They > sent the license sheet to QCPE and then ... nothing happenend! E-mails > were not answered. Does anyone of you made similar experience? > > Greetings > > Kay Kreidler > > ---Administrivia: This message is automatically appended by the mail exploder: > 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 > I feel compelled to answer this one. I have had numerous interactions with the QCPE folks and with DOZENS of others in this community of ours (both vendors and non) AND I WOULD BE TRUELY HARD PRESSED TO THINK OF ANYONE WHO HAS BEEN NICER OR MORE PROMPT OR MORE HELPFUL than the folks at QCPE have been over the dozen or so years that I've been in this field. I would suggest that you pick up the phone and try to get a hold of one of them and straighten the whole thing out rather than going public at this point. Adi M Treasurywala,Sterling Winthrop Inc,1250 South Collegeville Road, PO Box 5000, Collegeville, PA 19426-0900,Voice (215)983-6610 FAX (215)983-5559, INTERNET adit@kodak.com From bennett@guru.urz.unibas.ch Thu Aug 11 10:31:35 1994 Received: from guru.urz.unibas.ch for bennett@guru.urz.unibas.ch by www.ccl.net (8.6.9/930601.1506) id JAA19538; Thu, 11 Aug 1994 09:45:32 -0400 Received: by guru.urz.unibas.ch (5.65/DEC-Ultrix/4.3) id AA08277; Thu, 11 Aug 1994 15:51:03 +0200 Message-Id: Date: Thu, 11 Aug 94 15:01:47 +0200 From: "Frederick Bennett" Subject: G92: CIS oscilator strengths To: chemistry@ccl.net X-Mailer: VersaTerm Link v1.1 Hello, I am wodering if it is at all possible to calculate oscillator strengths for transitions from one excited state to another? I know the default is the give oscillator strengths from the ground state to all the other states that you extract, but what about otherwise?? Thanks Fred ====================================================== Papernet Address : Frederick R. Bennett Institute for Physical Chemistry Klingelbergstrasse 80 CH-4056 Basel Switzerland Mouthnet Address : [41]-(61)-267-3821 Internet Address : bennett@guru.urz.unibas.ch ====================================================== From Jeffrey.Gosper@brunel.ac.uk Thu Aug 11 11:31:32 1994 Received: from sirius.brunel.ac.uk for Jeffrey.Gosper@brunel.ac.uk by www.ccl.net (8.6.9/930601.1506) id LAA21596; Thu, 11 Aug 1994 11:02:06 -0400 Received: from molnir.brunel.ac.uk by sirius.brunel.ac.uk with SMTP (PP) id <18459-0@sirius.brunel.ac.uk>; Thu, 11 Aug 1994 16:07:10 +0100 From: Jeffrey J Gosper Message-Id: <15184.9408111507@molnir.brunel.ac.uk> Subject: MOPAC for SUN4 To: chemistry@ccl.net Date: Thu, 11 Aug 1994 16:07:06 +0100 (BST) X-Mailer: ELM [version 2.4 PL21] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 206 Does anyone know if MOPAC 6 for use on SUNSparc stations (sun4) is located anywhere on the net. I've tried an archie search but only located MOPAC 7 for Solaris. Thanks for any suggestions Jeff Gosper From elewars@alchemy.chem.utoronto.ca Thu Aug 11 11:33:43 1994 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.6.9/930601.1506) id KAA20645; Thu, 11 Aug 1994 10:33:16 -0400 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.6.9/8.6.9) id KAA21502 for chemistry@ccl.net; Thu, 11 Aug 1994 10:39:36 -0400 Date: Thu, 11 Aug 1994 10:39:36 -0400 From: "E. Lewars" Message-Id: <199408111439.KAA21502@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: THANKS FOR INFO ON MP2 FREQ SCALING Thanks very much to everyone who gave me information on the scaling factor for MP2 freqs. A recent ref, from Anthony P. Scott, is A. P. Scott et al, Israel J Chem 1993, 33, 345: with the 6-31G* basis, MP2(FU) was 0.9427 and MP2(FC) was 0.9434. Again, thanks. === Errol Lewars === From chp1aa@surrey.ac.uk Thu Aug 11 11:35:33 1994 Received: from mail-server.surrey.ac.uk for chp1aa@surrey.ac.uk by www.ccl.net (8.6.9/930601.1506) id KAA21229; Thu, 11 Aug 1994 10:45:53 -0400 Received: from central.surrey.ac.uk by mail-server.surrey.ac.uk with SMTP using (PP) id <24323-0@mail-server.surrey.ac.uk>; Thu, 11 Aug 1994 15:51:02 +0100 Received: by central.surrey.ac.uk (1.37.109.8/16.2) id AA16748; Thu, 11 Aug 1994 15:50:59 +0100 From: Mr Andrew D Allen Message-Id: <9408111450.AA16748@central.surrey.ac.uk> Subject: CCL: AMPAC/MOPAC : FORCE analysis To: chemistry@ccl.net Date: Thu, 11 Aug 94 15:50:59 BST Mailer: Elm [revision: 70.85] A message appeared not long ago (beginning of the month) concerning the visualisation of the Hessian from FORCE calculations in MOPAC jobs, In order to obtain a better understanding of the vibrational modes calculated. I reiterate this request for a program (commercial or otherwise) to help in FORCE data analysis. I will summerise the responses for the net... Andy. -- ############################################################################### Structural and Computation Chemistry Group_________chp1aa@uk.ac.surrey - JANET. Department of Chemistry____________________________phone_______+44(483)-259591. University of Surrey_______________________________fax_________+44(483)-300803. Guildford, Surrey, GU2 5XH, UK_____________________ftp____________131.227.110.2 ############################################################################### From elewars@alchemy.chem.utoronto.ca Thu Aug 11 11:37:03 1994 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.6.9/930601.1506) id KAA21398; Thu, 11 Aug 1994 10:53:18 -0400 Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.6.9/8.6.9) id KAA23162 for chemistry@ccl.net; Thu, 11 Aug 1994 10:59:41 -0400 Date: Thu, 11 Aug 1994 10:59:41 -0400 From: "E. Lewars" Message-Id: <199408111459.KAA23162@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: COMP CHEM ON THE PC Andrew Smith asked about programs for comp chem on the PC. He will already have seen recommendations for HyperChem, MOPAC and AMPAC. I might add to these an MM and an ab initio package. The molecular mechanics program PCMODEL ismade by Serena Software, Box 3076, Bloomington, IN 47402-3076, (812)333-0823. This has a nice GUI and will generate MOPAC input files from mouse-drawn-MM-minimized structures, and will also display MOPAC structures, which may be queried for bond length etc. PC model cost ca. $400 a couple years ago. An ab initio program for the PC is Gaussian 92 for Windows, which is the complete G92 package for the 486 (386??) PC. I think it has no GUI itself, but can be used with a visualizing program like HyperChem, or maybe PCMODEL. G92 for WINDOWS is ca. $650. MOPAC and the pre-GUI AMPAC may be available at nominal cost from QCPE. Errol Lewars === From vijay@rose.chem.wesleyan.edu Thu Aug 11 13:31:35 1994 Received: from rose.chem.wesleyan.edu for vijay@rose.chem.wesleyan.edu by www.ccl.net (8.6.9/930601.1506) id NAA25439; Thu, 11 Aug 1994 13:11:35 -0400 Received: by rose.chem.wesleyan.edu (AIX 3.2/UCB 5.64/4.03) id AA21923; Thu, 11 Aug 1994 13:14:03 -0400 Date: Thu, 11 Aug 1994 13:14:03 -0400 From: vijay@rose.chem.wesleyan.edu (Sundararajan Vijayakumar) Message-Id: <9408111714.AA21923@rose.chem.wesleyan.edu> To: chemistry@ccl.net Subject: Summary of Responses > Date: Wed, 22 Jun 94 19:16:14 -0400 > From: friedman@tammy.harvard.edu > Subject: CCL:In-House vs. Contracted Mol Modelling/Drug Design > Sender: chemistry-request@ccl.net > To: chemistry@ccl.net > > Email me if you'd like to provide answers to the following questions: > > 1) Do most pharmaceutical firms have in-house molecular modelling > departments? > > 2) How large are these departments in proportion to the rest of the > company? > > 3) Are there any firms that provide molecular modelling services on > a consulting basis? Has anyone here dealt with such a firm (or worked > for one? Or "are one"?) > > 4) What's the minimum hardware/software needed to create a molecular > modelling facility with a shot at actually helping drug designers? What's > the minimum personnel? Is one hyperactive system manager enough, or will > she have a nervous breakdown from trying to teach modelling to the chemists > while keeping the system running? Would a chemist with some computer > background be better than a computer type with some chemistry background, > or will they differ only in the details of their suicide notes ? > > I do not, repeat NOT, want to bring a new (or reincarnated old) holy > war to the list, so please email, don't post. Summaries will be emailed > to those who express an interest. > > Many thanks, > > Dawn friedman@tammy.harvard.edu Hi: I am interested in the summary of responses to the above survey and hence have tried to contact Dawn Friedman@tammy.harvard.edu. I have sent two e-mail requests about two weeks ago and have received no response from him thus far. I was wondering if his above e-mail address is still valid ? Secondly, has anyone from the net received a summary from him ? If so, can you please post the summary to the net or directly to my e-mail address. Many thanks in advance! Vijay From rgab@trpntech.com Thu Aug 11 14:31:52 1994 Received: from netcomsv.netcom.com for rgab@trpntech.com by www.ccl.net (8.6.9/930601.1506) id OAA26941; Thu, 11 Aug 1994 14:13:08 -0400 Received: from trpntech.com by netcomsv.netcom.com with UUCP (8.6.4/SMI-4.1) id LAA00420; Thu, 11 Aug 1994 11:07:30 -0700 Message-Id: <199408111807.LAA00420@netcomsv.netcom.com> Date: 11 Aug 1994 10:48:09 -0800 From: "Richard Bone" Subject: Scaling Factors of Vibratio To: "CCL" Subject: Scaling Factors of Vibrational Frequencies Those who are keen on empirical corrections to ab initio calculated frequencies might be interested in the discussion in the following reference: R. S. Grev, C. L. Janssen and H. F. Schaefer, III, J. Chem. Phys., 95, 5128, (1991) This paper highlights possible sources of error in the use of such scaling factors when calculating 'Zero-Point' Vibrational Energies. Richard Bone __________________________________________________________ Richard G. A. Bone, PhD. Computational Chemist Terrapin Technologies, Inc. South San Francisco USA E-mail rgab@trpntech.com From MARYJO@neu.edu Thu Aug 11 15:31:38 1994 Received: from nuhub.dac.neu.edu for MARYJO@neu.edu by www.ccl.net (8.6.9/930601.1506) id PAA28747; Thu, 11 Aug 1994 15:16:30 -0400 From: Received: from neu.edu by neu.edu (PMDF V4.2-13 #4985) id <01HFSD90E6A88WX3YV@neu.edu>; Thu, 11 Aug 1994 15:22:18 EST Date: Thu, 11 Aug 1994 15:22:18 -0500 (EST) Subject: molec modelling survey To: chemistry@ccl.net Message-id: <01HFSD90F8V68WX3YV@neu.edu> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT I would also be interested in the summary of the molecular modelling survey gathered by Dawn Friedman. Why not send the summary to the entire list? Mary Jo Ondrechen From mn1@helix.nih.gov Thu Aug 11 15:34:24 1994 Received: from helix.nih.gov for mn1@helix.nih.gov by www.ccl.net (8.6.9/930601.1506) id PAA28736; Thu, 11 Aug 1994 15:15:01 -0400 Received: by helix.nih.gov (940715.SGI.52/1.35(m-sg-1.0)) id AA08956; Thu, 11 Aug 94 15:20:31 -0400 Date: Thu, 11 Aug 94 15:20:31 -0400 From: mn1@helix.nih.gov (M. Nicklaus) Message-Id: <9408111920.AA08956@helix.nih.gov> To: CHEMISTRY@ccl.net Subject: SGI systems maintenance suppliers Cc: mn1@helix.nih.gov Dear Net-Workers, Like many of you out there, we are running our computational chemistry software on Silicon Graphics workstations. Since the Technical Support we have received from SG over the years has been slow, cumbersome and bureaucratic at times (even when on a Maintenance Contract), we are looking for alternatives. Two third-party suppliers of maintenance for SG systems that we have heard of (no endorsement implied) are Great Eastern Technologies and Halifax. We'd like to ask everyone about their experience with those two, or any other, companies supplying hardware and/or software maintenance for SG systems. Specifically, we would like to know: - What were the response times? - How useful were the answers given (for phone support)? - How unbureaucratic was the access to tech. support? - Was the on-site support (if included) satisfactory? - How would you rate the value of the service compared to the one provided by SG? Please answer to me directly. I will summarize to the Net (only) if I am being explicitly asked to do so. Thanks in advance to everyone. Marc ------------------------------------------------------------------------ Marc C. Nicklaus Lab. of Medicinal Chemistry e-mail: mn1@helix.nih.gov National Cancer Institute, NIH Phone: (301) 402-3111 Bldg 37, Rm 5B29 Fax: (301) 496-5839 BETHESDA, MD 20892-4255 ------------------------------------------------------------------------ From jstewart@fujitsuI.fujitsu.com Thu Aug 11 16:31:35 1994 Received: from mail.barrnet.net for jstewart@fujitsuI.fujitsu.com by www.ccl.net (8.6.9/930601.1506) id PAA29447; Thu, 11 Aug 1994 15:42:48 -0400 Received: from fujitsu1.fujitsu.com by mail.barrnet.net (5.67/1.37) id AA15058; Thu, 11 Aug 94 12:48:18 -0700 Received: by fujitsu1.fujitsu.com (4.1/SMI-4.1) id AA27424; Thu, 11 Aug 94 12:48:07 PDT Date: Thu, 11 Aug 94 12:48:07 PDT From: jstewart@fujitsu.com (Dr. James Stewart) Message-Id: <9408111948.AA27424@fujitsu1.fujitsu.com> To: chemistry@ccl.net Subject: Info. on contacting QCPE The following information in how to contact the QCPE has been provided by the QCPE Director, Richard Counts: Address: QCPE Creative Arts 181 Indiana University Bloomington, IN 47405 E-mail: qcpe@ucs.indiana.edu (in the U.S.A) FAX: (812) 855-5539 Tel: (812) 855-4784 I thank Adi Treasurywala of Kodak for a most diplomatic comment in praise of the QCPE. James J. P. Stewart From CHMORA@LSUVAX.SNCC.LSU.EDU Thu Aug 11 18:31:37 1994 Received: from sn01.sncc.lsu.edu for CHMORA@LSUVAX.SNCC.LSU.EDU by www.ccl.net (8.6.9/930601.1506) id RAA01927; Thu, 11 Aug 1994 17:35:06 -0400 Received: from LSUVAX.SNCC.LSU.EDU by LSUVAX.SNCC.LSU.EDU (PMDF V4.2-14 #3426) id <01HFSG3XEJRK8WY5WS@LSUVAX.SNCC.LSU.EDU>; Thu, 11 Aug 1994 16:42:49 CST Date: Thu, 11 Aug 1994 16:42:49 -0600 (CST) From: CHMORA@LSUVAX.SNCC.LSU.EDU Subject: About MOPAC 6 for MS-DOS. To: chemistry@ccl.net Message-id: <01HFSG3XFVZM8WY5WS@LSUVAX.SNCC.LSU.EDU> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT I just got MOPAC 6 for MS-DOS which is Public Domain. Does anyonw know if there is any difference between this version and the one that QCPE sells? Thanks. Guillermo A. Morales From FR042008@YSUB.YSU.EDU Thu Aug 11 19:31:37 1994 Received: from phem3 for FR042008@YSUB.YSU.EDU by www.ccl.net (8.6.9/930601.1506) id SAA02644; Thu, 11 Aug 1994 18:42:14 -0400 Received: from YSUB.YSU.EDU (MAILER@YSUB) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HFSKH4FUAO960V3Q@phem3.acs.ohio-state.edu>; Thu, 11 Aug 1994 18:47:40 EDT Received: from YSUB.YSU.EDU (NJE origin FR042008@YSUB) by YSUB.YSU.EDU (LMail V1.2a/1.8a) with RFC822 id 1678; Thu, 11 Aug 1994 18:47:43 -0400 Date: Thu, 11 Aug 1994 18:43:22 -0400 (EDT) From: Janet Del Bene Subject: More on scaling and zero-point energies To: chemistry@ccl.net Message-id: <01HFSKH4FUAQ960V3Q@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT In a 1992 paper we made some comparisons between computed zero-point energies and experimental data for a small set of hydrocarbons and carbocations. The reference is Del Bene, J. E.; Aue, D. H.; Shavitt, I. J. Am. Chem. Soc. 1992, 114, 1631. From hou@agouron.com Thu Aug 11 19:33:33 1994 Received: from agouron.com for hou@agouron.com by www.ccl.net (8.6.9/930601.1506) id TAA02767; Thu, 11 Aug 1994 19:02:44 -0400 Received: from agouron.agouron.com by agouron.com via SMTP (940715.SGI.52/930901.SGI) for CHEMISTRY@ccl.net id AA17436; Thu, 11 Aug 94 16:17:25 -0700 Received: from localhost by agouron (8.6.4.2/10.3) id QAA16718; Thu, 11 Aug 1994 16:17:10 -0700 Date: Thu, 11 Aug 1994 16:17:10 -0700 From: hou@agouron (Xinjun "Jason" Hou) Message-Id: <199408112317.QAA16718@agouron> To: CHEMISTRY@ccl.net Subject: RE: Info. on contacting QCPE >From: jstewart@fujitsu.com (Dr. James Stewart) >The following information in how to contact the QCPE has >been provided by the QCPE Director, Richard Counts: > >Address: QCPE > Creative Arts 181 > Indiana University > Bloomington, IN 47405 > >E-mail: qcpe@ucs.indiana.edu (in the U.S.A) >FAX: (812) 855-5539 >Tel: (812) 855-4784 In addition, QCPE info can be obtained online: ftp: 129.79.74.206, user name: anonymous; password: guest or keyword searchable: telnet 129.79.74.206, user name: anonymous; password: guest Xinjun C Xinjun J. Hou hou@agouron.com C Agouron Pharmaceuticals, Inc. #include C10110000110100101101110011010100111010101101110010010000110111101110101