From cliff@shadow.phys.ucalgary.ca Fri Nov 26 10:50:47 1993 Received: from shadow.phys.ucalgary.ca for cliff@shadow.phys.ucalgary.ca by www.ccl.net (8.6.4/930601.1506) id KAA04973; Fri, 26 Nov 1993 10:13:56 -0500 Received: by shadow.phys.ucalgary.ca (5.61/phys2.1) id AA09544; Fri, 26 Nov 93 08:14:48 -0700 Date: Fri, 26 Nov 93 08:14:48 -0700 From: cliff@shadow.phys.ucalgary.ca (Cliff Marcellus) Message-Id: <9311261514.AA09544@shadow.phys.ucalgary.ca> To: chemistry@ccl.net, jgoddard@nic.cs.uoguelph.ca Subject: MOPAC-93 ports (was MOPAC7 port to an RS/6000) > ----------------------------Original message---------------------------- > I finally got MOPAC 93 (the licensed version of MOPAC 7) to work > on our HP-UX (9.01) and Domain/OS (SR10.4) systems, but many changes > were required. Here is the text summary of what I did; I will send > the complete context diff patches to anyone who asks. I am somewhat > surprised that these changes have not propagated back to QCPE > by now since I sent them in 2 months ago. [ rest trimmed ] Wow! That is a *lot* of changes. When I ported MOPAC-93 to SGI/IRIX and MIPS/RISCos, the only change necessary was to have the compiler make all data static by default. All the test cases ran just fine. For the DOS port I did right afterwards, the only change was to rearrange 'SAVE' and 'DIMENSION' statements that were in direct violation of the f77 standard. This affected a handful of files only. (The hard part was writing all those .BAT files for automated compilation and runtime execution! {-8) ...just an FYI. Sounds like HP/Apollo *still* need to work on their f77...? Cheers Cliff From news@nntp-server.caltech.edu Fri Nov 26 12:50:48 1993 Received: from punisher.caltech.edu for news@nntp-server.caltech.edu by www.ccl.net (8.6.4/930601.1506) id MAA05488; Fri, 26 Nov 1993 12:48:24 -0500 Received: from gap.cco.caltech.edu by punisher.caltech.edu with SMTP (8.6.4/DEI:4.41) id JAA13885; Fri, 26 Nov 1993 09:48:22 -0800 Received: by gap.cco.caltech.edu (4.1/DEI:4.41) id AA29689; Fri, 26 Nov 93 09:48:19 PST To: mlist-chemistry@nntp-server.caltech.edu Path: nntp-server.caltech.edu!rpm From: rpm@bach.wag.caltech.edu (Richard P. Muller) Newsgroups: mlist.chemistry Subject: Drug Binding Sites Date: 26 Nov 93 09:48:11 Organization: Materials Simulations Center Lines: 20 Distribution: mlist Message-Id: Nntp-Posting-Host: bach.wag.caltech.edu I'm interested in learning about work done to model drug binding sites in biological systems. I remember hearing about a computer program which designs potential drugs given a binding site, but I can't remember anything else about it. Can anyone give me a reference for a good review article in this field. I'll summarize if there's interest. Rick P.S. Thanks for all of the responses to my question on quasiparticle force fields for proteins. If anyone still needs a summary of responses let me know. -- ---------+---------+---------+---------+---------+---------+---------+ Richard P. Muller rpm@wag.caltech.edu Beckman Institute 139-74 (818) 395-2722 Office California Institute of Technology (818) 568-9484 Home Pasadena, California 91125 (818) 585-0918 FAX From X0ZHAO01@ULKYVX.LOUISVILLE.EDU Fri Nov 26 15:50:50 1993 Received: from ulkyvx.louisville.edu for X0ZHAO01@ULKYVX.LOUISVILLE.EDU by www.ccl.net (8.6.4/930601.1506) id OAA06299; Fri, 26 Nov 1993 14:53:35 -0500 Received: from ULKYVX.LOUISVILLE.EDU by ULKYVX.LOUISVILLE.EDU (PMDF V4.2-11 #3949) id <01H5RWWR0TNK8WYYUB@ULKYVX.LOUISVILLE.EDU>; Fri, 26 Nov 1993 14:52:16 EST Date: Fri, 26 Nov 1993 14:52:16 -0500 (EST) From: LIU JIANLING Subject: MacORTEP To: CHEMISTRY@ccl.net Message-id: <01H5RWWR1MLE8WYYUB@ULKYVX.LOUISVILLE.EDU> X-VMS-To: IN%"CHEMISTRY@ccl.net" X-VMS-Cc: X0ZHAO01 MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT hello netters: can someone tell me where is the FTP sites for the ORTEP program (MAC version) ? I tried one site in JAPAN, but it is empty... thank you very much! From raman@bioc01.uthscsa.edu Fri Nov 26 17:50:52 1993 Received: from thorin.uthscsa.edu for raman@bioc01.uthscsa.edu by www.ccl.net (8.6.4/930601.1506) id RAA06682; Fri, 26 Nov 1993 17:15:04 -0500 Received: from bioc01.uthscsa.edu by thorin.uthscsa.edu with SMTP; Fri, 26 Nov 1993 16:15:46 -0600 (CST) Received: by bioc01.uthscsa.edu (4.1/SMI-4.1) id AA05538; Fri, 26 Nov 93 16:15:27 CST From: raman@bioc01.uthscsa.edu (C.S.RAMAN) Message-Id: <9311262215.AA05538@bioc01.uthscsa.edu> Subject: Re: Drug Binding Sites To: rpm@bach.wag.caltech.edu (Richard P. Muller) Date: Fri, 26 Nov 1993 16:15:26 -0600 (CST) Cc: chemistry@ccl.net In-Reply-To: from "Richard P. Muller" at Nov 26, 93 09:48:11 am X-Mailer: ELM [version 2.4 PL3] Content-Type: text Content-Length: 1171 Rick: > > I'm interested in learning about work done to model drug binding sites > in biological systems. I remember hearing about a computer program Well, you might want to take a look at the following monograph, which in my opinion is one of the best books for what you are looking for (it is a bit old!) MOLECULAR FOUNDATIONS OF DRUG-RECEPTOR INTERACTION P.M. DEAN 1987 CAMBRIDGE UNIVERSITY PRESS Cheers -raman -- C.S.Raman raman@bioc01.uthscsa.edu - Internet UNIX Programming & Administration 70412.2354@compuserve.com - CIS SPARC & SGI Systems raman@hermes.chpc.utexas.edu - CHPC Department of Biochemistry c.raman@launchpad.unc.edu UTHSCSA 7703 Floyd Curl Dr. (210) 567-6623 [Tel] San Antonio, TX 78284-7760 (210) 567-6595 [Fax] ****************************************************************************** If a man's wit be wandering, let him study the Mathematics -Francis Bacon ****************************************************************************** From john@cs.wmich.edu Fri Nov 26 18:50:52 1993 Received: from cs.wmich.edu for john@cs.wmich.edu by www.ccl.net (8.6.4/930601.1506) id SAA06841; Fri, 26 Nov 1993 18:45:28 -0500 Received: from id.wmich.edu (id.cs.wmich.edu) by cs.wmich.edu (4.1/SMI-4.1) id AA14202; Fri, 26 Nov 93 18:38:41 EST Date: Fri, 26 Nov 93 18:38:41 EST From: john@cs.wmich.edu (John Kapenga) Message-Id: <9311262338.AA14202@cs.wmich.edu> To: CHEMISTRY@ccl.net Subject: Re: Drug Binding Sites > > > > I'm interested in learning about work done to model drug binding sites > in biological systems. I remember hearing about a computer program > which designs potential drugs given a binding site, but I can't > remember anything else about it. Can anyone give me a reference for a > good review article in this field. I'll summarize if there's interest. > > Rick > The GROW program by Joe Moon of Upjohns generates amino acid chains that bind as tightly as possible to specified binding sites. A few papers on GROW have been published. The code is not available. I have been working on pieces of a parallel version of the algorithm. I can look up the references - when I'm back in my office - if that is of interest. cheers -john From XIANZ@ASUCHM.LA.ASU.EDU Fri Nov 26 19:50:53 1993 Received: from ASUCHM.LA.ASU.EDU for XIANZ@ASUCHM.LA.ASU.EDU by www.ccl.net (8.6.4/930601.1506) id TAA06962; Fri, 26 Nov 1993 19:49:02 -0500 From: Date: Fri, 26 Nov 1993 17:49:01 -0700 (MST) To: chemistry@ccl.net Message-Id: <931126174901.dc1b@ASUCHM.LA.ASU.EDU> Subject: cndo/2 with geometry optimization Dear netters: Does anybody know where I can get a CNDO/2 with geometry optimization? Yes, I know Gaussian, Mopac etc. have such part. But they are too big. I just want a program including CNDO SCF & UHF plus geometry optimization. Thanks a lot in advance! Best wishes Gu From EDWARDSP@vax.edinboro.edu Fri Nov 26 20:50:53 1993 Received: from tetra.vax.edinboro.edu for EDWARDSP@vax.edinboro.edu by www.ccl.net (8.6.4/930601.1506) id UAA07095; Fri, 26 Nov 1993 20:28:36 -0500 Received: from vax.edinboro.edu by vax.edinboro.edu (PMDF V4.2-11 #2652) id <01H5S8NAGJ2S90NQVI@vax.edinboro.edu>; Fri, 26 Nov 1993 20:26:55 EDT Date: Fri, 26 Nov 1993 20:26:55 -0400 (EDT) From: "Dr. Paul Edwards" Subject: Re: cndo/2 with geometry optimization To: XIANZ@ASUCHM.LA.ASU.EDU Cc: chemistry@ccl.net Message-id: <01H5S8NAGJ2U90NQVI@vax.edinboro.edu> X-VMS-To: IN%"XIANZ@ASUCHM.LA.ASU.EDU" X-VMS-Cc: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Gu: I don't know about a CNDO/2 with geometry optimization, but M. A. Whitehead and Russell Boyd had geometry optimization in their implementation of the CNDO formalism. That was back about 1972, give or take. M. A. Whitehead is still, I believe, at McGill University. Paul Edwards edwardsp@vax.edinboro.edu