From gamess@teamsrv.ilc.msu.su Mon Jun 23 05:50:50 1997 Received: from teamsrv.ilc.msu.su for gamess@teamsrv.ilc.msu.su by www.ccl.net (8.8.3/950822.1) id FAA07643; Mon, 23 Jun 1997 05:23:00 -0400 (EDT) Received: by teamsrv.ilc.msu.su; id AA03689; Mon, 23 Jun 1997 11:55:25 +0400 Date: Mon, 23 Jun 1997 11:55:25 +0400 From: Sergei Smirnov Message-Id: <9706230755.AA03689@teamsrv.ilc.msu.su> To: chemistry@www.ccl.net Subject: PC GAMESS question Dear netters, Has anybody any experience in running PC version of quantum chemistry program GAMESS under Windows 95 or Windows NT? (PC GAMESS, see URL http://www.msg.ameslab.gov/GAMESS/dist.pc.html) How fast and reliable is this software? Thank you for your help Sergei Smirmov From w.ciesielski@wsp.czest.pl Mon Jun 23 06:22:18 1997 Received: from mp.wsp.czest.pl for w.ciesielski@wsp.czest.pl by www.ccl.net (8.8.3/950822.1) id FAA07605; Mon, 23 Jun 1997 05:17:59 -0400 (EDT) Received: from unknown (pca4.wsp.czest.pl [194.181.51.30]) by mp.wsp.czest.pl (8.7.6/8.6.10) with SMTP id LAA05101 for ; Mon, 23 Jun 1997 11:16:55 +0200 (MET DST) Message-ID: Priority: Normal X-MSMail-Priority: Normal X-Priority: 3 To: chemistry@www.ccl.net MIME-Version: 1.0 From: "Wojciech Ciesielski" Subject: HELP!!!!!!!!!!!!!!!! Date: Mon, 23 Jun 97 11:16:21 PDT Content-Type: text/plain; charset="ISO-8859-2"; X-MAPIextension=".TXT" Content-Transfer-Encoding: quoted-printable Im looking for a free software for calculation of cndo/s ci and ppp ci = methods. Im interested in symulations of electronic spectra. I've MOPAC 6.0 but I don't know how to use MOPAC to these symulations. Kind regards all ccl's Wojciech Ciesielski ---------- w.ciesielski@wsp.czest.pl ---------- From gmercier@mail.med.upenn.edu Mon Jun 23 09:50:52 1997 Received: from mail.med.upenn.edu for gmercier@mail.med.upenn.edu by www.ccl.net (8.8.3/950822.1) id JAA08560; Mon, 23 Jun 1997 09:21:11 -0400 (EDT) Received: (from gmercier@localhost) by mail.med.upenn.edu (8.8.5/8.8.5) id JAA21591 for CHEMISTRY@www.ccl.net; Mon, 23 Jun 1997 09:21:11 -0400 (EDT) From: "Gustavo A. Mercier Jr" Message-Id: <199706231321.JAA21591@mail.med.upenn.edu> Subject: Moldy under Linux? To: CHEMISTRY@www.ccl.net Date: Mon, 23 Jun 1997 09:21:11 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23-upenn3.1] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi! I am trying to install the newest version of moldy under a Linux system (RedHat v. 4.1 Intel system) using gcc compiler. Upon running make moldy utilities The system attempts to do a co xmakefile which results in an error because I am not using the RCS system. I have tried to disable the co and ci entries in the Makefile without success. Is there a make flag that will disable what appears to be a default feature-- to call the rcs system? No RCS system variable is set. Thanks! -- ("`-/")_.-'"``-._ Gustavo A. Mercier,Jr.,MD,PhD (. . `) -._ )-;-,_() Division of Nuclear Medicine (v_,)' _ )`-.\ ``- Dept. of Radiology _;- _,-_/ / ((,' University of Pennsylvania ((,.-' ((,/ 3400 Spruce St. gmercier@mail.med.upenn.edu Philadelphia, PA 19104 215-662-3069/3091 fax: 215-349-5843 From gmercier@mail.med.upenn.edu Mon Jun 23 10:50:52 1997 Received: from mail.med.upenn.edu for gmercier@mail.med.upenn.edu by www.ccl.net (8.8.3/950822.1) id KAA09422; Mon, 23 Jun 1997 10:35:40 -0400 (EDT) Received: (from gmercier@localhost) by mail.med.upenn.edu (8.8.5/8.8.5) id KAA21529 for chemistry@www.ccl.net; Mon, 23 Jun 1997 10:35:41 -0400 (EDT) From: "Gustavo A. Mercier Jr" Message-Id: <199706231435.KAA21529@mail.med.upenn.edu> Subject: Moldy under Linux: make error! To: chemistry@www.ccl.net Date: Mon, 23 Jun 1997 10:35:41 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23-upenn3.1] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi! I am trying to make the newest version of moldy under a Linux system (RedHat v. 4.1 Intel system) using gcc compiler. Upon running make moldy utilities The system attempts to do a co xmakefile which results in an error because I am not using the RCS system. I have tried to disable the co and ci entries in the Makefile without success. Is there a make flag that will disable what appears to be a default feature-- to call the rcs system? No RCS system variable is set. Obviously, I could go ahead and set things up to use RCS, etc., but I don't want to (unless I have to! :-)) ) Thanks! -- ("`-/")_.-'"``-._ Gustavo A. Mercier,Jr.,MD,PhD (. . `) -._ )-;-,_() Division of Nuclear Medicine (v_,)' _ )`-.\ ``- Dept. of Radiology _;- _,-_/ / ((,' University of Pennsylvania ((,.-' ((,/ 3400 Spruce St. gmercier@mail.med.upenn.edu Philadelphia, PA 19104 215-662-3069/3091 fax: 215-349-5843 From raman@hemebase.bio.uci.edu Mon Jun 23 12:44:59 1997 Received: from hemebase.bio.uci.edu for raman@hemebase.bio.uci.edu by www.ccl.net (8.8.3/950822.1) id MAA00371; Mon, 23 Jun 1997 12:08:49 -0400 (EDT) Received: from indigo4.bio.uci.edu by hemebase.bio.uci.edu (8.8.5) id QAA28228; Mon, 23 Jun 1997 16:08:50 GMT From: CS Raman Received: by indigo4.bio.uci.edu (8.8.5) id QAA00383; Mon, 23 Jun 1997 16:08:48 GMT Message-Id: <199706231608.QAA00383@indigo4.bio.uci.edu> Subject: Re: CCL:Ref for Connolly sas? To: chpajt@bath.ac.uk (A J Turner) Date: Mon, 23 Jun 1997 09:08:47 -0700 (PDT) Cc: chemistry@www.ccl.net In-Reply-To: from "A J Turner" at Jun 23, 97 01:35:19 am X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit According to A J Turner: {*} {*} Hi! {*} {*} Does anyone know the orriginal ref for Connolly surfaces? {*} {*} Thanks for any help. {*} {*} Alex {*} {*} ------------------------------------------------------------------- {*} |Alexander J Turner |A.J.Turner@bath.ac.uk | {*} |Post Graduate |http://www.bath.ac.uk/~chpajt/home.html| {*} |School of Chemistry |+144 1225 8262826 ext 5137 | {*} |University of Bath | | {*} |Bath, Avon, U.K. |Field: QM/MM modeling | {*} ------------------------------------------------------------------- {*} {*} {*} {*} -------This is added Automatically by the Software-------- {*} -- Original Sender Envelope Address: chpajt@bath.ac.uk {*} -- Original Sender From: Address: chpajt@bath.ac.uk {*} CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator {*} MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 {*} Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search {*} Web: http://www.ccl.net/chemistry.html {*} ___________________________________________________________________ C.S.Raman Tel: (714) 824-4322 University of California Fax: (714) 824-8540 Dept. MB & B email: raman@indigo1.bio.uci.edu 3205 Bio Sci II Irvine, CA 92697-3900 ------------------------------------------------------------------- In a time of drastic change it is the learners who inherit the future. The learned usually find themselves equipped to live in a world that no longer exists. --Eric Hoffer ___________________________________________________________________ From cyrillo@ifi.unicamp.br Mon Jun 23 13:44:59 1997 Received: from ifi.unicamp.br for cyrillo@ifi.unicamp.br by www.ccl.net (8.8.3/950822.1) id NAA01041; Mon, 23 Jun 1997 13:15:31 -0400 (EDT) Received: from polimero2.ifi.unicamp.br (polimero2.ifi.unicamp.br [143.106.6.149]) by ifi.unicamp.br (8.8.5/8.8.5) with ESMTP id OAA01667 for ; Mon, 23 Jun 1997 14:12:57 -0300 (EST) Received: (from cyrillo@localhost) by polimero2.ifi.unicamp.br (8.6.9/8.6.9) id OAA16067 for CHEMISTRY@www.ccl.net; Mon, 23 Jun 1997 14:16:24 -0300 From: Marcio Cyrillo - pos Message-Id: <199706231716.OAA16067@polimero2.ifi.unicamp.br> Subject: Summary: Multiple Files in MOPAC6 To: CHEMISTRY@www.ccl.net (Lista de Quimica) Date: Mon, 23 Jun 1997 14:16:23 -0300 (EST) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Dear netters, My question was the following: > > Dear netters, > > > > I would like to know if it is possible to run multiple geometries > > in a single input file in the MOPAC 6. In the manual it is suggested > > that this could be done. I tried to use that procedure, separating > > the different geometries with a blank line. It works fine for the > > first structure, but the program aborts for the second geometry > > because the summary file (FOR012) already exists. > > > > Any suggestions would be greatly appreciated. > > > > Thank you in advance for your help > > > > Sincerely yours > > > > Marcio Cyrillo The solution was suggested by > ----- > # Hidetsugu Tanaka, D. Sc. > # Computational Science Laboratory, Mitsui Petrochemical Industries, Ltd. > # 1-2, Waki 6-chome, Waki, Kuga-gun, Yamaguchi, 740, JAPAN > # Voice : +81-8275-3-9215 > # Fax : +81-8275-3-8870 > # E-mail: tanaka@mipec.co.jp > # > This is what I wrote him: Dear Hidetsugu, I'm really thankfull for your help. At first I thougth there was a way to overcome the problem without having to change the code, but, as the messages came in, I noticed there would be no choice. However it took me only a few minutes to make the necessary changes and to get MOPAC working as I needed. Only to report to you what I've done: Subroutine WRITE changed the line OPEN(UNIT=12,FILE='FOR012',STATUS='NEW') to ...,STATUS='UNKNOWN',ACCESS='APPEND') I had also to take off the line that follows : REWIND 12, so that the append could be properly done. Subroutines GRID and PATHK: changed the line OPEN(UNIT=12,STATUS='UNKOWN') to ...,ACCESS='APPEND') It worked! Thank you again. Best regards, Marcio Cyrillo. =-------------------------------------------------= Marcio Cyrillo - http://www.ifi.unicamp.br/~cyrillo Graduate Student State University of Campinas - Unicamp Campinas - SP - Brazil Applied Physics Department room 82 - phone +55 19 788 2383 home: +55 19 234 3494 From tajkhors@mbp-sgi7.inet.dkfz-heidelberg.de Mon Jun 23 14:44:58 1997 Received: from ns1.DKFZ-Heidelberg.de for tajkhors@mbp-sgi7.inet.dkfz-heidelberg.de by www.ccl.net (8.8.3/950822.1) id OAA01438; Mon, 23 Jun 1997 14:31:29 -0400 (EDT) Received: from mbp-sgi7.inet.dkfz-heidelberg.de (mbp-sgi7.inet.dkfz-heidelberg.de [193.174.48.96]) by ns1.DKFZ-Heidelberg.de (8.7.3/DKFZ-8.6.4) with ESMTP id UAA12016 for ; Mon, 23 Jun 1997 20:30:58 +0200 (MET DST) Received: (tajkhors@localhost) by mbp-sgi7.inet.dkfz-heidelberg.de (940816.SGI.8.6.9/DKFZ-8.6.4) id UAA20414 for chemistry@www.ccl.net; Mon, 23 Jun 1997 20:25:25 +0200 From: "Emadeddin Tajkhorshid" Message-Id: <9706232025.ZM20412@mbp-sgi7.inet.dkfz-heidelberg.de> Date: Mon, 23 Jun 1997 20:25:24 -0600 Reply-To: E.Tajkhorshid@DKFZ-Heidelberg.de X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net (Computational Chemistry List) Subject: anticholinergic drugs Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCLers I am wondering about any references about the computational aspects, molecular modelling or (Q)SAR studies related to any anticholinergic agent. I have had a look in the literature. But I didn't find anything suitable. Could you please pointing me to some references you already know. -- Emad ********************************************************************* E. Tajkhorshid German Cancer Research Center; DKFZ Tel: +49 6221 42 2339 Dept. Molecular Biophysics (0810) FAX: +49 6221 42 2333 P.O.Box 101949 69009 Heidelberg, FRG Email: E.Tajkhorshid@DKFZ-Heidelberg.de ********************************************************************* * "Never express yourself more clearly than you think." -Niels Bohr * ********************************************************************* From mdoyle@msi.com Mon Jun 23 15:44:58 1997 Received: from nic.cerf.net for mdoyle@msi.com by www.ccl.net (8.8.3/950822.1) id PAA01690; Mon, 23 Jun 1997 15:14:33 -0400 (EDT) Received: from mica.msi.com ([146.202.6.217]) by nic.cerf.net (8.8.5/8.8.8) with SMTP id MAA13401; Mon, 23 Jun 1997 12:05:06 -0700 (PDT) Received: from systems3.msi.com ([146.202.0.100]) by mica.msi.com (4.1/SMI-4.1) id AA05883; Mon, 23 Jun 97 12:20:45 PDT Message-Id: <3.0.32.19970623104539.00696010@146.202.6.217> X-Sender: mdoyle@146.202.6.217 X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Mon, 23 Jun 1997 14:16:24 -0500 To: "Andy Holder" From: Michael Doyle Subject: Re: CCL:Qsar programs Cc: Ojitos , chemistry@www.ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear Dr. Turjanski and Netters, In response to >>>>>> > >> I'm intersted in any a program that can make a regresion analisis of >> a group of descriptors for a molecule and a set of analogues. >> >> Does anyone know of a program for modeling drug receptor interaction >> with semiempirical or ab initio methods? Please note that Molecular Simulations (MSI) provides a complete suite of QSAR, decriptor and informatics tools. MSI also provides some very interesting functionality in the form of the Genetic Function Approximation Algorithm. This due to its ability to identify multiple solutions to the patterns in underlying data, as well as performing outlier removal, is sometimes a useful regression method. MICHAEL DOYLE -=-=-=-=-=-=-=-=-=-=-=- Michael Doyle @ MSI Materials Informatics and QSAR Product Manager WRK 281-364-8555 FAX 281-364-0210 VOX 281-775-9012 HME 281-363-0361 (VOX&FAX) CAR 281-386-5211 WEB www.msi.com -=-=-=-=-=-=-=-=-=-=-=- From raman@hemebase.bio.uci.edu Mon Jun 23 15:55:03 1997 Received: from hemebase.bio.uci.edu for raman@hemebase.bio.uci.edu by www.ccl.net (8.8.3/950822.1) id OAA01565; Mon, 23 Jun 1997 14:55:32 -0400 (EDT) Received: by hemebase.bio.uci.edu (8.8.5) id SAA00205; Mon, 23 Jun 1997 18:54:10 GMT From: CS Raman Message-Id: <199706231854.SAA00205@hemebase.bio.uci.edu> Subject: Re: CCL:Ref for Connolly sas? To: chpajt@bath.ac.uk (A J Turner) Date: Mon, 23 Jun 1997 11:54:10 -0700 (PDT) Cc: chemistry@www.ccl.net In-Reply-To: from "A J Turner" at Jun 23, 97 01:35:19 am X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Alex: {*} Does anyone know the orriginal ref for Connolly surfaces? Take a look at the following: Connolly ML. Solvent-accessible surfaces of proteins and nucleic acids. Science, 1983 Aug 19, 221(4612):709-13. 2. Connolly, M.L. Analytical molecular surface calculation. Journal of Applied Crystallography, 1 Oct. 1983, vol.16, pt.5:548-58. Cheers -raman ___________________________________________________________________ C.S.Raman Tel: (714) 824-4322 University of California Fax: (714) 824-8540 Dept. MB & B email: raman@indigo1.bio.uci.edu 3205 Bio Sci II Irvine, CA 92697-3900 ------------------------------------------------------------------- In a time of drastic change it is the learners who inherit the future. The learned usually find themselves equipped to live in a world that no longer exists. --Eric Hoffer ___________________________________________________________________ From jlye@tx.ncsu.edu Mon Jun 23 16:01:20 1997 Received: from ds10.tx.ncsu.edu for jlye@tx.ncsu.edu by www.ccl.net (8.8.3/950822.1) id PAA01631; Mon, 23 Jun 1997 15:01:01 -0400 (EDT) Received: by ds10.tx.ncsu.edu (5.65/Eos/C-U-09Sep93) id AA09231; Mon, 23 Jun 1997 15:00:49 -0400 From: "Jason Lye" Message-Id: <9706231500.ZM9229@unity.ncsu.edu> Date: Mon, 23 Jun 1997 15:00:26 -0400 X-Mailer: Z-Mail (3.2.1 15feb95) To: chemistry@www.ccl.net Subject: Citations Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi Everyone, Here is my original request: >Please could someone tell me how to properly reference a discussion that takes >place on the CCL. I am writing two papers which include such references, and >so far this is what I have been putting as the reference: > >Peoples Names, Name 2, Name 3, Name 4, Electronic Discussion on Computational >Chemistry List, (Nov-Dec 1996) >Archive URL: http://whatever/it/is > >I figured that it was not unpublished (it is archived in public domain) and it >is not private communication. Has anyone else cited a discussion on the ccl? I did not get a definitive answer from anyone, except that the subject had been discussed before, and that CCL discussions should be cited as private communications. Jason -- _______________________________________________________________________________ Jason Lye, | Dye Synthesis Research Group, | College Of Textiles, Box 8301, | "Lifes' cheap, but North Carolina State University, | the accessories will kill you!" Raleigh, N.C. 27695 - 8301 | | Ph: (919) 515-6615 | jlye@tx.ncsu.edu | _______________________________________________________________________________