From Ingrid.Pettersson@draco.se.astra.com Fri Mar 31 01:40:11 1995 Received: from nic.swip.net for Ingrid.Pettersson@draco.se.astra.com by www.ccl.net (8.6.10/930601.1506) id BAA29898; Fri, 31 Mar 1995 01:36:45 -0500 X400-Received: by /ADMD=INTERX/C=SE/; Relayed; Fri, 31 Mar 1995 08:36:18 +0200 X400-Received: by mta INTERX2 in /ADMD=INTERX/C=SE/; Relayed; Fri, 31 Mar 1995 08:36:18 +0200 X400-Received: by mta astrase0 in /ADMD=INTERX/C=SE/; Relayed; Fri, 31 Mar 1995 09:36:10 +0200 X400-Received: by /PRMD=ASTRA/ADMD=400NET/C=SE/; Relayed; Fri, 31 Mar 1995 09:35:06 +0200 Date: Fri, 31 Mar 1995 09:35:06 +0200 X400-Originator: Ingrid.Pettersson@draco.se.astra.com X400-Recipients: non-disclosure:; X400-MTS-Identifier: [/PRMD=ASTRA/ADMD=400NET/C=SE/;950331073505] Original-Encoded-Information-Types: teletex X400-Content-Type: P2-1984 (2) Content-Identifier: CSI NC V3.0 From: Pettersson Ingrid Message-ID: <"0001FACE.MAI*/G=Ingrid/S=Pettersson/O=Astra Draco AB/PRMD=ASTRA/ADMD=400NET/C=SE/"@MHS> To: "'ccl'" Subject: Flexible molecules Dear Netters, I have a problem concerning flexible molecules. I have performed a conformational analysis of two different molecules. I have app. 15 different conformers within 3 kcal/mol of each molecule. I would like search if there is two conformers (one from each molecule) which are alike. This can of course be done by hand but I would prefer if it could be done with the aid of a software. The connectivity in the two molecules is rather similar. I have access to Sybyl, Insight, MacroModel and Spartan but is prepared to purchase another software. Any suggestions will be appreciated. With regards, Ingrid Pettersson Ingrid.Pettersson@draco.se.astra.com From DAPPRICH@ps1515.chemie.uni-marburg.de Fri Mar 31 07:10:17 1995 Received: from Mailer.Uni-Marburg.DE for DAPPRICH@ps1515.chemie.uni-marburg.de by www.ccl.net (8.6.10/930601.1506) id GAA02648; Fri, 31 Mar 1995 06:55:52 -0500 Received: from ps1515.Chemie.Uni-Marburg.DE by Mailer.Uni-Marburg.DE (AIX 3.2/UCB 5.64/20.07.94) id AA51307; Fri, 31 Mar 1995 13:55:10 +0200 Received: from NWS_CHEMIE/MAILQ by ps1515.chemie.uni-marburg.de (Mercury 1.20); 31 Mar 95 12:53:34 GMT+2 Received: from MAILQ by NWS_CHEMIE (Mercury 1.20); 31 Mar 95 12:53:28 GMT+2 To: chemistry@ccl.net From: "Stefan Dapprich" Date: Fri, 31 Mar 1995 12:53:23 MDT Subject: looking for BIBTeX style files... Priority: normal X-Mailer: WinPMail v1.0 (R1) Message-Id: <627FD66B44@ps1515.chemie.uni-marburg.de> Dear netters, I'm looking for BIBTeX style files (*.bst) which produce bibliographies in the style of chemical journals like J. Am. Chem. Soc., Angew. Chem., or J. Chem. Phys. Many thanks in advance. Stefan ---------------------------------------- "to be or nut^H^H^H -- sh^Gt, how do I delete.^?^?^? Oh No Oh NO^D^D^D -- How do I get out of this thing anyway ^C^C ^C Kill it ^Z ^Z ^Z (mumble mumble) Bus error (core dumped) ---------------------------------------- Dipl. Chem. Stefan Dapprich Philipps-Universitaet Marburg AK Computerchemie Hans-Meerwein-Str. D-35032 Marburg GERMANY Phone: ++49-6421-28-5549 Fax: ++49-6421-28-2189 dapprich@ps1515.chemie.uni-marburg.de ---------------------------------------- From pirard@couperin.scf.fundp.ac.be Fri Mar 31 07:25:20 1995 Received: from hermes.fundp.ac.be for pirard@couperin.scf.fundp.ac.be by www.ccl.net (8.6.10/930601.1506) id HAA02816; Fri, 31 Mar 1995 07:22:55 -0500 Received: by hermes.fundp.ac.be; id AA29943; Fri, 31 Mar 1995 14:29:35 +0200 Received: from couperin.scf.fundp.ac.be by hermes.fundp.ac.be; id AA29943; Fri, 31 Mar 1995 14:29:35 +0200 Received: by couperin.scf.fundp.ac.be (AIX 3.2/UCB 5.64/4.03) id AA26468; Fri, 31 Mar 1995 14:05:39 +0200 From: Bernard Pirard Message-Id: <9503311205.AA26468@couperin.scf.fundp.ac.be> To: chemistry@ccl.net Subject: volume computations Date: Fri, 31 Mar 95 14:05:38 +0100 Dear colleagues, Last monday, we asked a question dealing with softwares available for volume computations. Please find enclosed a summary of the replies. Yours sincerely, Benrard Pirard Florence Lebon. Hi both, I asked a simmilar question about 6 months ago and got an excellent code from: Larry Dodd, dodd@roebling.poly.edu or Doros Theodorus doros@pylos.cchem.berkeley.edu Good luck, John Waite I suggest that you also consider SAVOL. SAVOL2 is available directly from Robert Pearlman, University of Texas. SAVOL, from QCPE. Both are very fast, and as far as I know, accurate. The user can set van der Waals radii, radius of the solvent sphere, and separate the atoms of the ligand into groups for which the volume and surface area will be calculated separately. Yvonne Martin Computer Assisted Molecular Design Project Abbott Laboratories Hello There is a free code developed by a student at our site, it is in ftp.iqm.unicamp.br/pub/chemistry/molecular_surface/surf, there you'll find: surf-ps.doc.z the paper published in Computers & Chemistry in Postscript format surf.doc.z The same paper but (I'm not sure) in troff format surf.f.z the program itself the .z sufix means it was compressed using GNU gzip Regards Pedro Hi, Bernard and Florence. > We are interested in calculating volumes and accessible surface areas for > different peptidic and non peptidic molecules. Looking in the QCPE Bulletin we > found three programs that could possibly do that: > > 509 MOLSV > QCMP053 MOLSV > QMAC017 MOLSVMAC > > but we would like to have some advice on which to choose from these three or > any other programs that calculate these kind of things. The QSAR Properties module of our ChemPlus package will calculate volumes and accessible surface areas (among other things). The module works only with our own .HIN format; to get much use out of the program you would need to use HyperChem. I can send you information about both of these programs if you wish. The academic price for HyperChem is $US995, and for ChemPlus, US$495. Regards, Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 7-419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com > Let me suggest the use of GEPOL available from power.ci.uv.es last time I looked for it. In the source you would find several references explaining the methods used in the program. Also there is a recent article in J. Comp. Chem. (look for Pascual-Ahuir et. al in the CCL periodicals directories) Hope this help. Dr. Rafael R. Pappalardo Dept. of Physical Chemistry, Univ. of Seville (SPAIN) e-mail: rafapa@obelix.cica.es On Mar 27, 11:38am, Bernard Pirard wrote: > Subject: CCL:volume computations > dear collegues, > > We are interested in calculating volumes and accessible surface areas for > different peptidic and non peptidic molecules. Looking in the QCPE Bulletin we > found three programs that could possibly do that: > > 509 MOLSV > QCMP053 MOLSV > QMAC017 MOLSVMAC > > but we would like to have some advice on which to choose from these three or > any other programs that calculate these kind of things. > Thank you, > > Florence Lebon > Bernard Pirard > We used MSEED from QCPE for surface area claculations the advantage of this was that derivatives could be calculated Roger. From acklin@chbs.CIBA.COM Fri Mar 31 07:55:17 1995 Received: from chsun.eunet.ch for acklin@chbs.CIBA.COM by www.ccl.net (8.6.10/930601.1506) id HAA02962; Fri, 31 Mar 1995 07:42:28 -0500 Received: from Ciba-GW.CHBS.CIBA.COM by chsun.eunet.ch (8.6.10/1.34) id OAA05061; Fri, 31 Mar 1995 14:43:13 +0200 Received: from Central.CHBS.CIBA.COM by Ciba-GW.CHBS.CIBA.COM (4.1/Ciba2.0-R1.0) id AA11194; Fri, 31 Mar 95 14:42:33 +0200 Received: from camm1.ph.chbs by Central.CHBS.CIBA.COM id AA22978; Fri, 31 Mar 1995 14:42:10 +0200 (5.65c8/Ciba2.0-C1.1) Received: by camm1.ph.chbs (931110.SGI/930416.SGI/camm.ph.chbs-1.0) for @cgchm.is.chbs:chemistry@ccl.net id AA22284; Fri, 31 Mar 95 14:45:34 +0200 From: "Dr.Pierre Acklin" Message-Id: <9503311445.ZM22282@camm1.ph.chbs> Date: Fri, 31 Mar 1995 14:45:34 +0000 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: calculated logP Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Dear Netters, are there some kind of programs available to calculate logP, delta logP, solvation values preferably on PC or Mac available to an affordable price. Pierre -- ____________________________________________________________________ Dr. Pierre Acklin email: acklin@chbs.ciba.com smail: Ciba-Geigy AG tel: ++41 61 696 23 62 K-136.P.69 tel: ++41 61 696 23 75 CH-4002 Basel fax: ++41 61 696 27 61 _____________________________________________________________________ From ch172954@student.uq.edu.au Fri Mar 31 08:10:18 1995 Received: from student.uq.edu.au for ch172954@student.uq.edu.au by www.ccl.net (8.6.10/930601.1506) id IAA03228; Fri, 31 Mar 1995 08:03:39 -0500 Received: from student.uq.edu.au (ch172954@localhost [127.0.0.1]) by student.uq.edu.au (8.6.10/8.6.9) with SMTP id XAA19555; Fri, 31 Mar 1995 23:03:30 +1000 Date: Fri, 31 Mar 1995 23:03:24 +1000 (GMT+1000) From: ch172954 To: Andy Holder cc: CHEMISTRY@ccl.net Subject: Re: CCL:ACS in Anaheim In-Reply-To: <0098E200.7FBB0936.302@CCTR.UMKC.EDU> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, Sometimes ago, I received a message from Dr. Andrew Holder, through the net, with the subject of " AM1 vs. PM3 " ( the posting was on Tue, 12 Apr 1994 19:33:55 CST ). I would like to ask how I can refer to that message in my thesis. Is there any scientific way for this sort of references. Many thanks, Mansoor From S.R.Kilvington@soton.ac.uk Fri Mar 31 08:11:54 1995 Received: from beech.soton.ac.uk for S.R.Kilvington@soton.ac.uk by www.ccl.net (8.6.10/930601.1506) id HAA03173; Fri, 31 Mar 1995 07:58:31 -0500 Received: from vision.soton.ac.uk (vision.soton.ac.uk [152.78.128.74]) by beech.soton.ac.uk (8.6.10/hub-8.5) with ESMTP id NAA23304 for ; Fri, 31 Mar 1995 13:58:17 +0100 Received: (from srk@localhost) by vision.soton.ac.uk (8.6.10/client-8.6) id NAA15405 for chemistry@ccl.net; Fri, 31 Mar 1995 13:59:48 +0100 Message-Id: <199503311259.NAA15405@vision.soton.ac.uk> Subject: Summary: Ring perception algorithms To: chemistry@ccl.net Date: Fri, 31 Mar 1995 13:59:47 +0100 (BST) From: "Simon Kilvington" X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 6148 Here is a summary of the responses I received regarding ring perception algorithms. my original question: does anyone have any references to ring perception algorithms? All I need to know is whether each bond in a molecule is either cyclic or acyclic. It's fairly easy to think of ways of doing it but I was wondering if there are any cunning tricks that have been developed that make it faster/use less memory etc. in summary: it seems there are no cunning tricks - to tell whether each bond is cyclic or acyclic you basically have to do a tree search and see which bonds you end up visiting more than once. Edgardo Garcia mentions first removing terminal atoms; this is the only optimisation that can be made. reviews of the subject including the more complicated smallest set of smallest rings (SSSR) finding problem can be found in: G.M.Downs, V.J.Gillet, J.D.Holliday, M.F.Lynch; J.CICS 29 (1989) 172-187 "Reviews of ring perception algorithms for chemical graphs" and G.M.Downs, V.J.Gillet, J.D.Holliday, M.F.Lynch; J.CICS 29 (1989) 187-206 "Theoretical aspects of ring perception and development of the extended SSSR concept" a couple of newer methods not covered by the reviews are: R.Balducci, R.S.Pearlman; J.CICS 34 (1994) 822-831 "Efficient exact solution of the ring perception problem" and B.T.Fan, A.Panaye, J.P.Doucet, A.Barbu; J.CICS 33 (1993) 657-662 "Ring perception - a new algorithm for directly finding the SSSR from a connection table" ====== the full responses (slightly edited): Andrew Leach (arl22958@ggr.co.uk) wrote: There are masses of papers on ring perception. In particular, Downes and Willett produced a series of about 6 papers in JCICS about 1989. More recently, Bob Pearlman claims to have solved the problem "unambiguously". If you just want to know whether a bond is in a ring or not, then you can probably get there from the spanning tree. ====== Richard Bone (rgab@trpntech.com) wrote: You should turn first to a review from Peter Willet's group: J.C.I.C.S. 29, 172, (1989) and the paper immediately following it. All the major references are in that. The subject is quite big and, as you will see, which algorithm you choose depends on what you actually want. I have recently implemented 'ring-perception' in a computer program, as a precursor to 'aromaticity perception'. I had to hack some ideas together from several of the main algorithms out there. My feeling is that Corey/Petersson and Wipke/Dyott (the early ones) are the most robust. Subsequent attempts (Roos-Kozel/Jorgensen and Gastegier/Jochum) are rather more complex, with a view to recognising 'chemistry' in preference to rigorous graph-constructs. ====== David Clark (D.E.Clark@proteus.co.uk) wrote: The definitive reference is author = "Downs, G.M., Gillet, V.J., Holliday, J.D. and Lynch, M.F. ", title = "Review of Ring Perception Algorithms for Chemical Graphs ", journal = "Journal of Chemical Information and Computer Sciences ", year = "1989 ", volume = "29 ", pages = "172--187 ", Which should at least give you a start. I usually use a method which creates a breadth-first spanning tree for the molecule thus locating the ring closure bonds. By backtracking from these, the rings can be found. This works well for me except for very complex ring systems. ====== Marvin Waldman (marvin@biosym.com) wrote: There are dozens (maybe hundreds) of papers in the chemical information literature on this subject. A recent paper on the topic with a rather clever new algorithm for this problem is: "Efficient Exact Solution of the Ring Perception Problem", R. Balducci and R.S. Pearlman, J. Chem. Inf. Comput. Sci., pp. 822-831, vol. 34, (1994). It has many references to earlier algorithms for dealing with ring perception. You will find that most of the effort in these algorithms is devoted to finding what is known as the SSSR which stands for Smallest Set of Smallest Rings. The problem of finding whether or not a bond is a ring bond is a much easier problem to solve which almost all of these algorithms do as part of their approach to finding the SSSR. An algorithm I found reasonably straightforward to implement and is also reasonably efficient with regard to locating all the ring bonds in the molecule in one pass through the connectivity tree is: "An Algorithm for the Perception of Synthetically Important Rings", J. Gasteiger and C. Jochum, J. Chem. Inf. Comput. Sci., pp. 43-48, vol. 19, (1978). ====== Terence Wilson (terence@mdli.com) wrote: Finding the cyclic/acyclic bonds in a graph can be done in polynomial time by walking the graph to deduce a spanning tree which can then be used to create a fundamental basis set of rings. Linear combinations of the basis set generate all possible rings in the graph. Downs et al. is the most comprehensive survey of ring perception algorithms: 'Review of Ring Perception Algorithms for Chemical Graphs'. Downs et al. JCICS 1989, 29, 172-187. ====== Edgardo Garcia (garciae@ucsub.colorado.edu) wrote: Yes, there are lots of ring-finding algortihms out there. Have a look at J.Chem.Inf.Comp.Sci. and Thetraedron Comp. Methodol. also at {Garcia E. & Reyes L.M.,J.Mol.Struct. Theochem, 282, 1993}, you will find an algorithm and references there. A simple way of doing it is : 1. Use a recursive prunning algorithm that cuts all terminal bonds. 2. The structure that remains has only ring and ring bridging bonds. 3. To know if a bond is a ring bond remove it and see if the molecule doesn't divide in two subunits. Now, depending on the complexity of your molecules, another way is obtaining the smallest set of rings (SSR). All bonds that are in this set are ring bonds. ====== Dave Cosgrove (cosgrove@zeneca-ph.co.uk) wrote: Try Fan et al, JCICS 33, 657-662 (1993). It's actually a paper on SSSR generation, but it tells you how to do things a bit more efficiently generally. I think (please let me know if someone tells you otherwise!) that you basically have to do it by brute force. ====== thanks to everyone who helped me. bye-fer-now, Si. --- Simon Kilvington, srk@soton.ac.uk From doublet@chem.vu.nl Fri Mar 31 09:10:18 1995 Received: from iodine.chem.vu.nl for doublet@chem.vu.nl by www.ccl.net (8.6.10/930601.1506) id JAA04105; Fri, 31 Mar 1995 09:00:36 -0500 Received: by iodine.chem.vu.nl (AIX 3.2/UCB 5.64/4.03) id AA41201; Fri, 31 Mar 1995 15:59:37 +0200 Date: Fri, 31 Mar 1995 15:59:37 +0200 From: doublet@chem.vu.nl (Marie-Liesse Doublet) Message-Id: <9503311359.AA41201@iodine.chem.vu.nl> To: DAPPRICH@ps1515.chemie.uni-marburg.de, chemistry@ccl.net Subject: Re: CCL:looking for BIBTeX style files... Hi, Here is the acs.bst style file which produce bibliographies as I think you're looking for. Good luck Marie-liesse %%% ====================================================================== %%% @BibTeX-style-file{ %%% filename = "prsty.bst", %%% version = "3.0", %%% date = "November 10, 1992", %%% ISO-date = "1992.11.10", %%% time = "15:41:54.18 EST", %%% author = "American Physical Society", %%% contact = "Christopher B. Hamlin", %%% address = "APS Publications Liaison Office %%% 500 Sunnyside Blvd. %%% Woodbury, NY 11797", %%% telephone = "(516) 576-2390", %%% FAX = "(516) 349-7817", %%% email = "mis@aps.org (Internet)", %%% supported = "yes", %%% archived = "pinet.aip.org/pub/revtex, %%% Niord.SHSU.edu:[FILESERV.REVTEX]", %%% keywords = "REVTeX, version 3.0, Physical Review BibTeX %%% style, American Physical Society", %%% codetable = "ISO/ASCII", %%% checksum = "55300 926 2632 20018", %%% docstring = "This is the Physical Review--style BibTeX style %%% file for the American Physical Society under %%% REVTeX 3.0 (release of November 10, 1992). %%% %%% %%% The checksum field above contains a CRC-16 %%% checksum as the first value, followed by the %%% equivalent of the standard UNIX wc (word %%% count) utility output of lines, words, and %%% characters. This is produced by Robert %%% Solovay's checksum utility." %%% } %%% ====================================================================== %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % begin prsty.bst % % version 3.0 % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % % % This file is part of the APS files in the REVTeX 3.0 distribution. % % Version 3.0 of REVTeX, November 10, 1992. % % % % Copyright (c) 1992 The American Physical Society. % % % % See the REVTeX 3.0 README file for restrictions and more information. % % % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % This is a bibtex style file to produce Physical-Review--style % % references for inclusion in LaTeX/REVTeX documents. % % Main problem: crossref handling is terrible % % Some documentation is available (e-mail below) % % Contact: C. Hamlin, mis@aps.org (Internet) % % mis@apsedoff (bitnet) % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ENTRY { address author booktitle chapter edition editor howpublished institution journal key month note number organization pages publisher school series title type volume year } {} { label } INTEGERS { vol.used i.temp } STRINGS { s t } FUNCTION {output} { duplicate$ empty$ 'pop$ 'write$ if$ } % Note: nothing left on stack for future processing in bibitem. FUNCTION {output.bibitem} { newline$ "\bibitem{" write$ cite$ write$ "}" write$ newline$ } FUNCTION {fin.entry} {add.period$ write$ newline$ } FUNCTION {not} { { #0 } { #1 } if$ } FUNCTION {and} { 'skip$ { pop$ #0 } if$ } FUNCTION {or} { { pop$ #1 } 'skip$ if$ } FUNCTION {field.or.null} { duplicate$ empty$ { pop$ "" } 'skip$ if$ } FUNCTION {emphasize} { duplicate$ empty$ { pop$ "" } { "{\em " swap$ * "}" * } if$ } FUNCTION {embolden} { duplicate$ empty$ { pop$ "" } { "{\bf " swap$ * "}" * } if$ } FUNCTION {paren} { duplicate$ empty$ { pop$ "" } { "(" swap$ * ")" * } if$ } INTEGERS { nameptr namesleft numnames } INTEGERS { etal } FUNCTION {format.names} { 's := #1 'nameptr := s num.names$ 'numnames := numnames 'namesleft := { namesleft #0 > } { s nameptr "{ll, }{vv~}{f.}{, jj}" format.name$ 't := nameptr #1 > { namesleft #1 > { "; " * t * } { numnames #2 > { "; " * } 'skip$ if$ t "others" = { " et~al." * } { " " * t * } if$ } if$ } 't if$ nameptr #1 + 'nameptr := namesleft #1 - 'namesleft := } while$ } FUNCTION {format.authors} { author empty$ { "" } { author format.names } if$ } FUNCTION {format.edited} { editor empty$ { "" } { "edited by " editor format.names * } if$ } FUNCTION {format.title} { title empty$ { "" } 'title if$ } FUNCTION {lc.first.letter} { 't := "" t #1 #1 substring$ "l" change.case$ * t #2 global.max$ substring$ * } FUNCTION {n.dashify} { 't := "" { t empty$ not } { t #1 #1 substring$ "-" = { t #1 #2 substring$ "--" = not { "--" * t #2 global.max$ substring$ 't := } { { t #1 #1 substring$ "-" = } { "-" * t #2 global.max$ substring$ 't := } while$ } if$ } { t #1 #1 substring$ * t #2 global.max$ substring$ 't := } if$ } while$ } FUNCTION {first.page} { 't := "" { t empty$ not t #1 #1 substring$ "-" = not and } { t #1 #1 substring$ * t #2 global.max$ substring$ 't := } while$ } FUNCTION {format.date} { year empty$ { "" } 'year if$ } FUNCTION {format.btitle} { title emphasize } FUNCTION {tie.or.space.connect} { duplicate$ text.length$ #3 < { "~" } { " " } if$ swap$ * * } FUNCTION {either.or.check} { empty$ 'pop$ { "can't use both " swap$ * " fields in " * cite$ * warning$ } if$ } INTEGERS { multiresult } FUNCTION {multi.page.check} { 't := #0 'multiresult := { multiresult not t empty$ not and } { t #1 #1 substring$ duplicate$ "-" = swap$ duplicate$ "," = swap$ "+" = or or { #1 'multiresult := } { t #2 global.max$ substring$ 't := } if$ } while$ multiresult } FUNCTION {format.pages} { pages empty$ { "" } { pages multi.page.check { "pp.\ " pages n.dashify * } { "p.\ " pages * } if$ } if$ } FUNCTION {format.pages.a} { pages empty$ { "" } { "page" pages first.page tie.or.space.connect } if$ } FUNCTION {format.vol.num.pages} { volume field.or.null embolden " " swap$ * * pages empty$ 'skip$ { duplicate$ empty$ { pop$ format.pages.a } { ", " * pages first.page * } if$ } if$ } FUNCTION {if.comma} { { ", " * } 'skip$ if$ } FUNCTION {if.space} { { " " * } 'skip$ if$ } % pushes "" if value passed is empty$ FUNCTION {push.string} { 'i.temp := duplicate$ empty$ { pop$ "" } { i.temp if.comma } if$ } % pushes "" if value passed is empty$ FUNCTION {push.string.check} { 'i.temp := duplicate$ empty$ { pop$ "Warning: " swap$ * " missing in entry " cite$ "." * * * warning$ "" } { swap$ pop$ i.temp if.comma } if$ } FUNCTION {push.string.check.eric} { 'i.temp := duplicate$ empty$ { pop$ "Warning: " swap$ * " missing in entry " cite$ "." * * * warning$ "" } { swap$ pop$ i.temp if.space } if$ } % adds nothing if value passed is empty$ FUNCTION {add.string} { 'i.temp := duplicate$ empty$ { pop$ } { * i.temp if.comma } if$ } % adds nothing if value passed is empty$ FUNCTION {add.string.check} { 'i.temp := duplicate$ empty$ { pop$ "Warning: " swap$ * " missing in entry " cite$ "." * * * warning$ } { swap$ pop$ * i.temp if.comma } if$ } FUNCTION {format.vol.page} { "volume" volume emphasize #1 push.string.check " " * "pages" pages field.or.null first.page #0 add.string.check "" * } FUNCTION {empty.misc.check} { author empty$ title empty$ howpublished empty$ year empty$ note empty$ and and and and { "All relevant fields are empty in " cite$ * warning$ } 'skip$ if$ } FUNCTION {format.thesis.type} { type empty$ 'skip$ { pop$ type "t" change.case$ } if$ } FUNCTION {format.tr.number} { type empty$ { "" } 'type if$ number empty$ { "t" change.case$ } { type empty$ { " No.~" * } { " " * } if$ number * } if$ } FUNCTION {format.etc} { vol.used 'skip$ { number empty$ { volume empty$ 'skip$ { "Vol.~" volume * * chapter empty$ pages empty$ note empty$ and and 'skip$ { ", " * } if$ } if$ } { "No.~" number * * chapter empty$ pages empty$ note empty$ and and 'skip$ { ", " * } if$ } if$ } if$ chapter empty$ 'skip$ { type empty$ { "Chap.~" chapter * * } { type "u" change.case$ "l" change.case$ " " chapter * * * } if$ pages empty$ note empty$ and 'skip$ { ", " * } if$ } if$ pages empty$ 'skip$ { format.pages * note empty$ 'skip$ { ", " * } if$ } if$ note empty$ 'skip$ { note lc.first.letter * } if$ } FUNCTION {format.pub.add.year.etc} { " (" publisher empty$ { "PUBLISHER" "No publisher for entry " cite$ "." * * warning$ } { publisher } if$ ", " * * address empty$ { "ADDRESS" "Missing address in entry " cite$ * "." * warning$ } { address } if$ ", " * * year empty$ { "YEAR" } 'year if$ ")" * * volume empty$ not number empty$ not or title empty$ series empty$ or and chapter empty$ not or pages empty$ not or type empty$ not or note empty$ not or { ", " * format.etc } 'skip$ if$ } FUNCTION {format.bedition} { edition empty$ { "" } { edition "l" change.case$ duplicate$ "first" = { pop$ "1st " } { duplicate$ "second" = { pop$ "2nd " } { duplicate$ "third" = { pop$ "3rd " } 'skip$ if$ } if$ } if$ " ed." * } if$ } FUNCTION {format.title.and.series.and.org} { #0 'vol.used := "" duplicate$ 's := title empty$ 'skip$ { title 's := } if$ booktitle empty$ 'skip$ { booktitle 's := } if$ s empty$ 'skip$ { type$ "inproceedings" = type$ "proceedings" = or type$ "inbook" = or { " in " * } { author empty$ not editor empty$ not and { " in " * } 'skip$ if$ } if$ s emphasize series empty$ editor empty$ edition empty$ and and not type$ "inproceedings" = organization empty$ not and type$ "proceedings" = organization empty$ not and or or add.string } if$ series empty$ 'skip$ { s empty$ 'skip$ { number empty$ { volume empty$ 'skip$ { "Vol.~" volume " of " * * * #1 'vol.used := } if$ } { "No.~" number " in " * * * #1 'vol.used := } if$ } if$ series emphasize edition empty$ not editor empty$ not type$ "inproceedings" = organization empty$ not and type$ "proceedings" = organization empty$ not and or or or add.string } if$ type$ "inproceedings" = type$ "proceedings" = or { organization empty$ 'skip$ { organization editor empty$ edition empty$ and not add.string } if$ } 'skip$ if$ } FUNCTION {article} { output.bibitem "author" format.authors #1 push.string.check.eric "journal" journal emphasize #0 add.string.check " " * "date" format.date embolden #0 add.string.check ", " * output format.vol.page #0 push.string note empty$ 'skip$ { ", " * note lc.first.letter * } if$ fin.entry crossref empty$ 'skip$ { "See Ref.\ \cite{" crossref "}." * * write$ newline$ } if$ } FUNCTION {book} { output.bibitem format.authors #1 push.string "title" format.title.and.series.and.org #0 add.string.check format.bedition editor empty$ not add.string output format.edited #0 push.string format.pub.add.year.etc #0 add.string fin.entry crossref empty$ 'skip$ { "See Ref.\ \cite{" crossref "}." * * write$ newline$ } if$ } FUNCTION {booklet} { output.bibitem format.authors #1 push.string "title" format.title #0 add.string.check howpublished empty$ 'skip$ { ", " howpublished * * } if$ address empty$ 'skip$ { ", " address * * } if$ year empty$ 'skip$ { " (" year ")" * * * } if$ note empty$ 'skip$ { ", " note lc.first.letter * * } if$ fin.entry } FUNCTION {inbook} { book } FUNCTION {incollection} { book } FUNCTION {inproceedings}{ book } FUNCTION {proceedings} { book } FUNCTION {conference} { book } FUNCTION {manual} { output.bibitem "" author empty$ 'skip$ { format.authors #1 add.string } if$ format.btitle edition empty$ address empty$ organization empty$ year empty$ note empty$ and and and and not add.string edition empty$ 'skip$ { format.bedition organization empty$ address empty$ year empty$ note empty$ and and and not add.string } if$ organization empty$ 'skip$ { organization address empty$ year empty$ note empty$ and and not add.string } if$ address empty$ 'skip$ { address year empty$ note empty$ and not add.string } if$ year empty$ 'skip$ { year note empty$ not add.string } if$ note empty$ 'skip$ { note lc.first.letter #0 add.string } if$ fin.entry } FUNCTION {mastersthesis} { output.bibitem "author" format.authors #1 push.string.check title empty$ 'skip$ { "We don't use thesis titles in Phys. Rev, see \cite{" cite$ "}" * * warning$ } if$ "Master's thesis" format.thesis.type #1 add.string "school" school #1 add.string.check address #1 add.string "year" format.date note empty$ not add.string.check note empty$ 'skip$ { note lc.first.letter * } if$ fin.entry } FUNCTION {phdthesis} { output.bibitem "author" format.authors #1 push.string.check title empty$ 'skip$ { "We don't use thesis titles in Phys. Rev, see \cite{" cite$ "}" * * warning$ } if$ "Ph.D. thesis" format.thesis.type #1 add.string "school" school #1 add.string.check address #1 add.string "year" format.date note empty$ not add.string.check note empty$ 'skip$ { note lc.first.letter * } if$ fin.entry } FUNCTION {misc} { output.bibitem format.authors title empty$ howpublished empty$ year empty$ note empty$ and and and not push.string format.title howpublished empty$ year empty$ note empty$ and and not add.string howpublished year empty$ note empty$ and not add.string format.date note empty$ not add.string note empty$ 'skip$ { note author empty$ title empty$ howpublished empty$ year empty$ and and and 'skip$ 'lc.first.letter if$ #0 add.string } if$ fin.entry empty.misc.check } FUNCTION {techreport} { output.bibitem "author" format.authors #1 push.string.check title empty$ 'skip$ { "We chuck the title of techreports in Phys. Rev.---\cite{" cite$ "}." * * warning$ } if$ format.tr.number institution empty$ address empty$ note empty$ and and not add.string "institution" institution address empty$ note empty$ and not add.string.check address #0 add.string " " * "date" format.date embolden #0 add.string.check % year note empty$ not add.string note empty$ 'skip$ { note lc.first.letter * } if$ fin.entry } FUNCTION {unpublished} { output.bibitem "author" format.authors note empty$ not push.string.check note empty$ 'skip$ { note lc.first.letter #0 add.string } if$ "" * fin.entry } FUNCTION {default.type} { misc } MACRO {jan} {"January"} MACRO {feb} {"February"} MACRO {mar} {"March"} MACRO {apr} {"April"} MACRO {may} {"May"} MACRO {jun} {"June"} MACRO {jul} {"July"} MACRO {aug} {"August"} MACRO {sep} {"September"} MACRO {oct} {"October"} MACRO {nov} {"November"} MACRO {dec} {"December"} MACRO {acmcs} {"ACM Comput. Surv."} MACRO {acta} {"Acta Inf."} MACRO {applopt} {"Appl. Opt."} MACRO {cacm} {"Commun. ACM"} MACRO {ibmjrd} {"IBM J. Res. Dev."} MACRO {ibmsj} {"IBM Syst.~J."} MACRO {ieeese} {"IEEE Trans. Softw. Eng."} MACRO {ieeetc} {"IEEE Trans. Comput."} MACRO {ieeetcad} {"IEEE Trans. Comput.-Aided Design Integrated Circuits"} MACRO {ipl} {"Inf. Process. Lett."} MACRO {jacm} {"J.~ACM"} MACRO {jcss} {"J.~Comput. Syst. Sci."} MACRO {scp} {"Sci. Comput. Programming"} MACRO {sicomp} {"SIAM J. Comput."} MACRO {tocs} {"ACM Trans. Comput. Syst."} MACRO {tods} {"ACM Trans. Database Syst."} MACRO {tog} {"ACM Trans. Gr."} MACRO {toms} {"ACM Trans. Math. Softw."} MACRO {toois} {"ACM Trans. Office Inf. Syst."} MACRO {toplas} {"ACM Trans. Prog. Lang. Syst."} MACRO {tcs} {"Theor. Comput. Sci."} MACRO {anp} {"Adv. Nucl. Phys."} MACRO {ap} {"Ann. Phys."} MACRO {arnpc} {"Annu. Rev. Nucl. Part. Sci."} MACRO {baps} {"Bull. Am. Phys. Soc."} MACRO {cp} {"Computers Phys."} MACRO {jp} {"J. Phys."} MACRO {josa} {"J. Opt. Soc. Am."} MACRO {josaa} {"J. Opt. Soc. Am. A"} MACRO {josab} {"J. Opt. Soc. Am. B"} MACRO {nim} {"Nucl. Instrum. Meth."} MACRO {np} {"Nucl. Phys."} MACRO {rmp} {"Rev. Mod. Phys."} MACRO {physica} {"Physica"} MACRO {pl} {"Phys. Lett."} MACRO {plb} {"Phys. Lett. B"} MACRO {pr} {"Phys. Rev."} MACRO {pra} {"Phys. Rev. A"} MACRO {prb} {"Phys. Rev. B"} MACRO {prc} {"Phys. Rev. C"} MACRO {prd} {"Phys. Rev. D"} MACRO {pre} {"Phys. Rev. E"} MACRO {prl} {"Phys. Rev. Lett."} MACRO {prep} {"Phys. Rep."} MACRO {ps} {"Phys. Scr."} MACRO {rpp} {"Rep. Prog. Phys."} MACRO {sjnp} {"Sov. J. Nucl. Phys."} MACRO {springmp} {"Springer Tracts in Modern Physics"} MACRO {yadfiz} {"Yad. Fiz."} MACRO {zp} {"Z. Phys."} READ STRINGS { longest.label } INTEGERS { number.label longest.label.width } FUNCTION {initialize.longest.label} { "" 'longest.label := #1 'number.label := #0 'longest.label.width := } FUNCTION {longest.label.pass} { number.label int.to.str$ 'label := number.label #1 + 'number.label := label width$ longest.label.width > { label 'longest.label := label width$ 'longest.label.width := } 'skip$ if$ } EXECUTE {initialize.longest.label} ITERATE {longest.label.pass} FUNCTION {begin.bib} { preamble$ empty$ 'skip$ { preamble$ write$ newline$ } if$ "\begin{thebibliography}{" longest.label * "}" * write$ newline$ } EXECUTE {begin.bib} ITERATE {call.type$} FUNCTION {end.bib} { newline$ "\end{thebibliography}" write$ newline$ } EXECUTE {end.bib} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % end prsty.bst % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% From ngo@interval.com Fri Mar 31 09:55:21 1995 Received: from fred.interval.com for ngo@interval.com by www.ccl.net (8.6.10/930601.1506) id JAA05734; Fri, 31 Mar 1995 09:54:39 -0500 Received: from interval.interval.com (interval.interval.com [192.203.7.10]) by fred.interval.com with ESMTP id GAA01408 for ; Fri, 31 Mar 1995 06:54:38 -0800 Received: by interval.interval.com id GAA13926; Fri, 31 Mar 1995 06:55:32 -0800 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 31 Mar 1995 06:56:37 -0800 To: chemistry@ccl.net From: ngo@interval.com (Tom Ngo) Subject: CCL:looking for BIBTeX style files... Start from the URL http://ccl.net/~ccl/cca.html and crawl from there... there are jacs styles, and for the others you may need to modify an existing style. >To: chemistry@ccl.net >From: "Stefan Dapprich" >Date: Fri, 31 Mar 1995 12:53:23 MDT >Subject: CCL:looking for BIBTeX style files... >Priority: normal >Sender: Computational Chemistry List >Precedence: bulk > >Dear netters, > >I'm looking for BIBTeX style files (*.bst) which produce >bibliographies in the style of chemical journals like J. >Am. Chem. Soc., Angew. Chem., or J. Chem. Phys. > >Many thanks in advance. >Stefan ============================================================================= Tom Ngo Voice: 415/354-3616 Interval Research Corporation FAX: 415/354-0872 1801-C Page Mill Rd ngo@interval.com Palo Alto, CA 94304 From mrigank@imtech.ernet.in Fri Mar 31 11:10:24 1995 Received: from sangam.ncst.ernet.in for mrigank@imtech.ernet.in by www.ccl.net (8.6.10/930601.1506) id LAA07540; Fri, 31 Mar 1995 11:02:56 -0500 Received: (from uucp@localhost) by sangam.ncst.ernet.in (8.6.8.1/8.6.6) with UUCP id VAA20565 for chemistry@ccl.net; Fri, 31 Mar 1995 21:32:49 +0530 Received: from imtech.UUCP by doe.ernet.in (4.1/SMI-4.1-MHS-7.0) id AA03574; Fri, 31 Mar 95 21:20:11+050 Message-Id: <9503311620.AA03574@doe.ernet.in> Received: by imtech.ernet.in (DECUS UUCP w/Smail); Fri, 31 Mar 95 09:20:13 +0530 Date: Fri, 31 Mar 95 09:20:13 +0530 From: Mrigank To: chemistry@ccl.net Subject: RE: CCL:Request of 3d graph software X-Vms-Mail-To: UUCP%"zhy@pchsgi25.IPC.PKU.EDU.CN" ==>I will be very pleased to learn from you where to get a good 3d ==>graph software in PC or workstation, here I need to draw a 3d graph from ==>a series of f(x,y) points. ==> ==>Thanks in advance. ==> ==>Henry H. Zhang Henry Try GNUPLOT. It is PD and avaialble for DOS/UNIX etc in source form. Mrigank ---- /Mrigank \/ Phone +91 172 690557 \ \Institute of Microbial Technology /\ Email: mrigank@imtech.ernet.in / /Sector 39A, \/ FAX: +91 172 690585 \ \Chandigarh 160 014 India. /\ / \//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\//\// -- When I feed the poor, they call me saint. When I ask why the poors do not have food, they call me communist - Archbishop Camaran From aiba@ir.phys.chem.ethz.ch Fri Mar 31 11:40:20 1995 Received: from bernina.ethz.ch for aiba@ir.phys.chem.ethz.ch by www.ccl.net (8.6.10/930601.1506) id LAA08256; Fri, 31 Mar 1995 11:39:52 -0500 Received: from volta (actually volta.ethz.ch) by bernina.ethz.ch with SMTP inbound; Fri, 31 Mar 1995 18:39:29 +0200 Date: Fri, 31 Mar 1995 18:38:56 +0200 Message-Id: <95033118385669@ir.phys.chem.ethz.ch> From: aiba@ir.phys.chem.ethz.ch (Ayaz Bakasov, Phys. Chem., ETH Zurich) To: CHEMISTRY@ccl.net Subject: complex wave functions X-VMS-To: smtp%"CHEMISTRY@ccl.net" X-VMS-Cc: AIBA On March 30, 1995, Dr. Herbert H. H. Homeier wrote in response to my posting about complex wave functions: > One comment here: The basic reason > for using real wavefunctions/basis sets > is probably the theorem that in a system > with time reversal symmetry one can choose > the wavefunction to be real > IF spin is not considered. > A similar statement including spin > probably holds if closed shell systems are > considered (if somebody has a proof or > knows a reference, please send me an e-mail). I feel I can elaborate this point and put some textbook references on. Let me first cite L.D.Landau and E.M.Lifschitz [L&L]: "Quantum mechanics, Non-relativistic Theory", (Pergamon Press, Oxford, 1977, 3rd edition). [L&L]Page 55: ^^^^^^^^^ "Schroedinger equation for the wave functions \psi of stationary states are real, as are the conditions imposed on its solution. Hence its solutions can always be taken real. Footnote \dagger: These assertions are NOT valid for systems in magnetic field." "..the equations of quantum mechanics are unchanged by time reversal.. the invariance of the wave function when the sign of t is reversed and \Psi is simultaneously replaced by \Psi^* Footnote \ddagger: It is assumed that the potential energy U does NOT depend explicitly on the time: the system is either closed or in constant (NON-MAGNETIC) field". [L&L]Page 221: "..when spin is present, a refinement is necessary." [L&L]Page 222: "..not only in a closed system but in any external electric feild (theere being NO magnetic field) there is the symmetry with respect to the time reversal." What we see from this 'simple' statements is this: Schroedinger equation for stationary states does not depend on time, and the operation of time reversal becomes just the operation of complex conjugation of wave function. And if time reversal is present then complex conjugation does not alter the energy of stationary states and the stationary states are twofold (at least) degenerate. So, the complete wave function for the given energy is linear superposition of two mutually conjugate wave function, i.e. it is a REAL wave function. Now, we also heared from L&L that electric field does not remove time reversal symmetry (for stationary case read: invariance under complex conjugation of wave function). I hope this clarifies the question addressed by Dr. Herbert H. H. Homeier. Let me continue - I still feel I have more to say. When complex wave function is necessary ? The quantity which allows us to be in control over this is the QUANTUM-MECHANICAL CURRENT. It is a one line calculation to show that it identically cancels if wave function is real. See please A.S.Davydov "Quantum mechanics", (Pergamon, 1976, Int. Series in Nat. Phil. vol.1). On page 50, formula (15.9) he clearly explains the phenomenon of fundamental dependence of current on complex phase of wave function. Now, we see that all our scaterred knowledge on cases when COMPLEX wave function is necessary fits into this scheme: 1) When orbital momentum has definite value of its 3rd component then it is a circular current of electron around the nucleus (and the wave fucntion is e^(i*m*phi)); 2) When there is a plane wave (which is itself the pure complex phase) then it is a current of particles propagating in some direction, the momentum has definite values; 3) When there are periodic boundary conditions then we have Bloch functions -- the presence of microcurrents associated with electron spins makes them necessarily complex. Periodic motion is NOT that general criterion: while periodic circling of electron around the nucleus causes complex wave function (case 1), the motion of harmonic oscillator is perfectly described by real wave functions. I hope I made clear this point too. It is easy to speculate on the consequences of the fundamental dependence of quantum-mechanical current on the phase of the complex wavve function. For instance, the magnetic field is immediately associated with the quantum-mechanical current if the particle is charged -- and it IS the case in molecular quantum physics (quantum chemistry). That's why all the argumentation about importance of magnetic effects for complex wave functions (or vise versa) appears. Another point: open shell implies uncompensated spin, uncompensated spin implies uncompensated magnetic moment and therefore non-zero magnetic field, and, at last, it implies existing quantum-mechnical current associated with it. So, Dr. Herbert H. H. Homeier was right and we were able to put his remark into systematic approach - open shell necessarily requires complex wave function. Dr. Herbert H. H. Homeier made also few useful remark about technical details involved when complex functions are used. I think it is a separate important question whose status is equal to status of any general question about use of a computational method. It is, at present, more important to make people convinced that further essential progress in quality of calculations is impossible without complex wave functions and without including the associated magnetic terms into molecular Hamiltonian (spin-orbit, and afterwards hyperfine terms). Continuing use of Coulomb Hamiltonian only at the continuously increasing numerical accuracy is a dead end. The omitted magnetic terms are quite large on scale of accuracy claimed nowadays even by standard packages. It is time for chemists to give up quantum mechanics of thirties and turn to the modern quantum mechanics. It is time for physicists to understand that computer progress made available many challenging problems in molecular physics - the problems which were avoided as plague since they were not treatable by analytical techniques and were therefore "not fundamental". Crisis of high energy physics and high cost physics in general "helps" physicists to turn to molecular physics. Growth of computer might and attainable accuracy presses chemists to reconsider formalism employed in thirties and based on Coulomb interaction only. Sincerely, Ayaz Bakasov. From h.rzepa@ic.ac.uk Fri Mar 31 12:10:24 1995 Received: from romeo.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.10/930601.1506) id MAA08877; Fri, 31 Mar 1995 12:09:11 -0500 Received: from cscmgb.cc.ic.ac.uk (actually sg1.cc.ic.ac.uk) by romeo.ic.ac.uk with SMTP (PP); Fri, 31 Mar 1995 18:08:42 +0100 Received: from [155.198.224.89] by cscmgb.cc.ic.ac.uk (931110.SGI/4.0) id AA28628; Fri, 31 Mar 95 18:08:34 +0100 X-Sender: rzepa@155.198.63.8 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 31 Mar 1995 17:08:37 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Rzepa,Henry) Subject: Re: CCL:ACS in Anaheim Cc: dweisgerb@cas.org > Dear Netters, > > > Sometimes ago, I received a message from Dr. Andrew Holder, > through the net, with the subject of " AM1 vs. PM3 " ( the > posting was on Tue, 12 Apr 1994 19:33:55 CST ). I would like > to ask how I can refer to that message in my thesis. Is there > any scientific way for this sort of references. > > Many thanks, > Mansoor An interesting question, not least of which is that most electronic postings do not have a "page number". Probably the real issue is whether such postings will be archived for any stated length of time (5 years, 25 years, 250 years?) such that future readers will be able to access them. It might be worth asking any electronic forum, be it listserver, usenet news, conference, journal, etc etc, whether perhaps they should clearly indicate what the expected electronic residency time for any document they hold is. When we started using a gopher server for the first time to hold material supplemental to printed publications, we stated in print that we would hold the gopher material for at least two years (almost up now as it happens). It does not appear to be normal practice however to make such statements. Dr Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 2.1.1, Tel (44) 171 594 5774 or 594 5809. Fax: (44) 171 594 5804. World-Wide-Web URL: http://www.ch.ic.ac.uk/rzepa.html From gavin@vangogh.chem.uab.edu Fri Mar 31 15:25:27 1995 Received: from vangogh.chem.uab.edu for gavin@vangogh.chem.uab.edu by www.ccl.net (8.6.10/930601.1506) id PAA12461; Fri, 31 Mar 1995 15:20:59 -0500 From: Received: by vangogh.chem.uab.edu (AIX 3.2/UCB 5.64/4.03) id AA10681; Fri, 31 Mar 1995 14:14:58 -0600 Date: Fri, 31 Mar 1995 14:14:58 -0600 Message-Id: <9503312014.AA10681@vangogh.chem.uab.edu> To: CHEMISTRY@ccl.net Subject: TEST ! DONOT READ ! CHEMISTRY@ccl.net From gavin@vangogh.chem.uab.edu Fri Mar 31 15:25:32 1995 Received: from vangogh.chem.uab.edu for gavin@vangogh.chem.uab.edu by www.ccl.net (8.6.10/930601.1506) id PAA12469; Fri, 31 Mar 1995 15:21:18 -0500 From: Received: by vangogh.chem.uab.edu (AIX 3.2/UCB 5.64/4.03) id AA10940; Fri, 31 Mar 1995 14:15:29 -0600 Date: Fri, 31 Mar 1995 14:15:29 -0600 Message-Id: <9503312015.AA10940@vangogh.chem.uab.edu> To: CHEMISTRY@ccl.net Subject: TEST ! DONOT READ ! CHEMISTRY@ccl.net From gavin@vangogh.chem.uab.edu Fri Mar 31 15:25:35 1995 Received: from vangogh.chem.uab.edu for gavin@vangogh.chem.uab.edu by www.ccl.net (8.6.10/930601.1506) id PAA12421; Fri, 31 Mar 1995 15:17:37 -0500 From: Received: by vangogh.chem.uab.edu (AIX 3.2/UCB 5.64/4.03) id AA10919; Fri, 31 Mar 1995 14:11:47 -0600 Date: Fri, 31 Mar 1995 14:11:47 -0600 Message-Id: <9503312011.AA10919@vangogh.chem.uab.edu> To: CHEMISTRY@ccl.net Subject: TEST ! DONOT READ ! Cc: TEST@vangogh.chem.uab.edu CHEMISTRY@ccl.net -- everyone From choic@gusun.acc.georgetown.edu Fri Mar 31 20:25:27 1995 Received: from gusun.acc.georgetown.edu for choic@gusun.acc.georgetown.edu by www.ccl.net (8.6.10/930601.1506) id UAA18137; Fri, 31 Mar 1995 20:22:32 -0500 Received: by gusun.acc.georgetown.edu; (5.0/1.1.8.2/6Jan9518:19pm) id AB01422; Fri, 31 Mar 1995 20:22:02 +0500 Date: Fri, 31 Mar 1995 20:22:02 -0500 (EST) From: Cheol Choi To: CHEMISTRY@ccl.net Subject: f2c ?? Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII content-length: 251 Hi! Does anyone know about f2c program which converts fortran source file into C source file? If it's possible, please let me know how to get it which can run on SGI, sunsolaris, or IBMPC. Thank you in advance. Cheol Ho Choi Georgetown Univ.