From TANG@kitten.chem.uh.edu Wed Mar 15 01:12:35 1995 Received: from kitten.chem.uh.edu for TANG@kitten.chem.uh.edu by www.ccl.net (8.6.10/930601.1506) id AAA21076; Wed, 15 Mar 1995 00:20:47 -0500 Date: Tue, 14 Mar 1995 23:20:42 -0600 (CST) From: "H. Tang (UH-Chem)" To: marvin@biosym.com CC: chemistry@ccl.net Message-Id: <950314232042.438018ad@kitten.chem.uh.edu> Subject: RE: CCL:Spelling of v(V?)an der Waals('?) >... >Page 19, second line from bottom: > > The van der Waals equation provides ... > >Page 20, third line from top: > > ... the van der Waals' equation. > ^^^^^^ >... > >Conclusion: > Usage or non-usage of the apostrophe (or even being consistent >about it) does not constitute grounds for rejection of your article, >book, user manual, or any other document from which you hope to achieve >fame and fortune. The same apparently applies to using a small >or capital "v". >.... > >Marvin Waldman, Ph.D. To add more this thread, in the Grant & Hackh's "Chemical Dictionary" (5th ed.), I found there are several entries as folloes: "v. d. W. constant" "v. d. Waals' equation" "v. d. W. forces" As Pieter pointed out earlier, you may capitalize "v". For "van der Waals' equation" vis-a-vis "van der Waals equation", both are very common. However, I personally believe that "van der Waals' parameters" is a bad usage, unless the parameters were actually discovered/derived by van der Waals and named after him (obviously not), as in the said equation. With or without an apostrophe, as in "Washington apple" and "Washington's apple", carries different connotations associated with it, at least to my ears (I might as well be wrong, because I'm not a native English speaker). Huang Tang From GLASSER@AURUM.CHEM.WITS.AC.ZA Wed Mar 15 03:12:42 1995 Received: from caesar for GLASSER@AURUM.CHEM.WITS.AC.ZA by www.ccl.net (8.6.10/930601.1506) id CAA22160; Wed, 15 Mar 1995 02:15:05 -0500 Received: from aurum.chem.wits.ac.za ([146.141.74.18]) by caesar (5.0/SMI-SVR4) id AA14380; Wed, 15 Mar 1995 09:11:02 +0200 Received: from CHEMISTRY/SpoolDir by aurum.chem.wits.ac.za (Mercury 1.12); Wed, 15 Mar 95 9:12:47 GMT +2:00 Received: from SpoolDir by CHEMISTRY (Mercury 1.12); Wed, 15 Mar 95 9:12:24 GMT +2:00 From: "Leslie Glasser" Organization: CHEMISTRY - WITS UNIVERSITY To: chemistry@ccl.net Date: Wed, 15 Mar 1995 09:12:22 GMT + 2:00 Subject: CCL:Spelling of v(V?)an der Waals('?) Priority: normal X-Mailer: Pegasus Mail v3.1 (R1a) Message-Id: <11A63DE4EAB@aurum.chem.wits.ac.za> content-length: 1525 Dear Colleagues: Huang Tang (below) has it right. Native language speakers work on (often faulty) instinct! The apostrophe indicates possession, and should be reserved for the "possessor" of the entity. Furthermore, a singular ending "s" takes " 's ", as in Charles's Law (except in special cases which we need not go pursue here). > However, I personally believe that "van der Waals' >parameters" is a bad usage, unless the parameters were actually >discovered/derived by van der Waals and named after him (obviously >not), as in the said equation. With or without an apostrophe, as in >"Washington apple" and "Washington's apple", carries different >connotations associated with it, at least to my ears (I might as well >be wrong, because I'm not a native English speaker). >Huang Tang On the capitalisation issue; in Dutch and related Germanic languages (and vdW was Dutch), the initial letter of multi-worded names is not capitalised: Ludwig von Beethoven, not Ludwig Von Beethoven, for example. Hence, vdW should only be capitalised at the start of a sentence. Leslie ============================================================== (Prof.) Leslie Glasser Dept. of Chemistry E-mail: glasser@aurum.chem.wits.ac.za Univ. of Witwatersrand Tel: Intl + 27 11 716-2070 P. O. WITS 2050 Fax: Intl + 27 11 339-7967 South Africa ====================================================================== From mirko@sara.nl Wed Mar 15 05:12:32 1995 Received: from vax2.sara.nl for mirko@sara.nl by www.ccl.net (8.6.10/930601.1506) id EAA23862; Wed, 15 Mar 1995 04:25:31 -0500 Received: from horus.sara.nl by SARA.NL (PMDF V4.2-15 #2498) id <01HO5TWEUKQO9YD7BT@SARA.NL>; Wed, 15 Mar 1995 10:26:32 +0100 (MET) Received: by horus.sara.nl (AIX 3.2/UCB 5.64/4.03) id AA87071; Wed, 15 Mar 1995 10:24:24 +0100 Date: Wed, 15 Mar 1995 10:24:24 +0100 From: mirko@sara.nl (Mirko Kranenburg) Subject: Re: CCL:Spelling question To: chemistry@ccl.net, toms@watcom.on.ca Message-id: <9503150924.AA87071@horus.sara.nl> X-Envelope-to: chemistry@ccl.net Content-transfer-encoding: 7BIT Since the spelling of Van der Waals's name is becoming a real issue, I'll explain the origin of the capital or non-capital V. Since he was Dutch (yes, we do produce great chemists), his name is spelled" Johannes Diederik van der Waals", so no capital for the v. When you just quote the last name, it is "Van der Waals", capital V. So when you use his last name for the params, the official Dutch way of spelling would be with a capital V. Not that it is realy important.... Cheers, Mirko Kranenburg University of Amsterdam Dept. of Inorganic C?~?~hemistry and Homogeneous Catalysis the Netherlands e-mail: mirko@sara.nl From Patrick.Bultinck@rug.ac.be Wed Mar 15 05:30:19 1995 Received: from mserv.rug.ac.be for Patrick.Bultinck@rug.ac.be by www.ccl.net (8.6.10/930601.1506) id EAA23916; Wed, 15 Mar 1995 04:36:43 -0500 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA27318 (5.67b/IDA-1.5 for ); Wed, 15 Mar 1995 10:35:00 +0100 Received: by allserv.rug.ac.be (5.x/SMI-SVR4) id AA08369; Wed, 15 Mar 1995 10:36:05 +0100 Date: Wed, 15 Mar 1995 10:36:04 +0100 (MET) From: Patrick Bultinck To: chemistry@ccl.net Subject: CCL:Spelling of v(V?)an der Waals('?) In-Reply-To: <11A63DE4EAB@aurum.chem.wits.ac.za> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Van der Waals. In Belgium (northern Dutch speaking part) we do use capitals for the first letter ! (contrary to an earlier post by somebody from South Africa). Looking at the phonebook of my lab here I see e.g. : Van Driessche Van Eename Van der Kelen Van de Vondel Van Thuyne etc. etc. I always use the term Van der Waals radii written with capital V ! I happen to be reading in a book by I and M Hatgittai on symmetry, and I see e.g. on page 114 the term van der Waals radii, and on p.115 Van der Waals radii... I believe that it should be Van der Waals radii, I see no reason to start changing peoples names when used as an adjective, so Van der Waals radii. Patrick From Keith.Refson@earth.ox.ac.uk Wed Mar 15 05:43:31 1995 Received: from earth.ox.ac.uk for Keith.Refson@earth.ox.ac.uk by www.ccl.net (8.6.10/930601.1506) id FAA23986; Wed, 15 Mar 1995 05:11:41 -0500 From: Keith Refson Received: from rahman.earth.ox.ac.uk by earth.ox.ac.uk; Wed, 15 Mar 95 10:10:53 GMT Date: Wed, 15 Mar 95 10:10:50 GMT Message-Id: <24729.9503151010@rahman.earth.ox.ac.uk> To: chemistry@ccl.net Subject: Re: CCL:3D complex to complex FFT routine, Car-Parrinelo Cc: mercie@mail.med.cornell.edu Dear All, > Before I do so, I wonder if somebody has a routine equivalent to SCFT3 > and is willing to make it available through the net. Anyone looking for a good FFT could do a lot worse than to ftp "/pub/gpfa.tar.Z" from here "earth.ox.ac.uk". This contains an in-place, self-sorting complex FFT of radix 2,3,5 with multiple 1-D and 3-D interfaces. These use the recent algorithms described in Ref: Clive Temperton, Siam J. Sci. Stat. Comput 13(3), 676-686 (1992) which represent a considerable advance in speed and workspace requirements. In every case I have tested, these routines (in FORTRAN) are faster than computer suppliers' own tuned library FFTs (often in assembler). I have been using them for car-parrinello type calculations for over a year now with considerable success. Keith Refson ------------------------------------------------------------------------------ | Email : keith@earth.ox.ac.uk | Dr Keith Refson, Dept of Earth Sciences| | TEL(FAX): +44 1865 272026 (272072)| Parks Road, Oxford OX1 3PR, UK | ------------------------------------------------------------------------------ From GLASSER@AURUM.CHEM.WITS.AC.ZA Wed Mar 15 06:12:32 1995 Received: from caesar for GLASSER@AURUM.CHEM.WITS.AC.ZA by www.ccl.net (8.6.10/930601.1506) id FAA24055; Wed, 15 Mar 1995 05:23:52 -0500 Received: from [146.141.74.18] by caesar (5.0/SMI-SVR4) id AD16707; Wed, 15 Mar 1995 12:19:39 +0200 Received: from CHEMISTRY/SpoolDir by aurum.chem.wits.ac.za (Mercury 1.12); Wed, 15 Mar 95 12:21:23 GMT +2:00 Received: from SpoolDir by CHEMISTRY (Mercury 1.12); Wed, 15 Mar 95 12:21:11 GMT +2:00 From: "Leslie Glasser" Organization: CHEMISTRY - WITS UNIVERSITY To: chemistry@ccl.net Date: Wed, 15 Mar 1995 12:21:07 GMT + 2:00 Subject: Capitalisation issue Priority: normal X-Mailer: Pegasus Mail v3.1 (R1a) Message-Id: <11D896725EC@aurum.chem.wits.ac.za> content-length: 1447 Dear Colleagues: I stuck my neck out too far - and it is being chopped off! The following from Nils van der Laag puts the problem of capitalisation in perspective. I also mistakenly used 'von' (a title) for Beethoven in place of 'van' (from his Flemish grandmother). Altho' this matter is not a subject for CCL, I do need to issue this correction (and the matter is clearly of deep interest, from the number of comments flowing around the world). >In your remark about to capitalize a letter in a name in >the Dutch and other Germanic languages isn't completely >correct. >You said that the first letter of a multi-worded name is >not capitalised. This is true if the initials of that >person are standing before the name. The abbreviations >Mr., Mrs. and Miss will also be followed by a capital >letter. If just the name is being mentioned, the first >letter will be capitalized. >For example: >N.J. van der Laag >Mr. Van der Laag >Van der Laag is my name. >This letter is sent to you by Van der Laag. Leslie ============================================================== (Prof.) Leslie Glasser Dept. of Chemistry E-mail: glasser@aurum.chem.wits.ac.za Univ. of Witwatersrand Tel: Intl + 27 11 716-2070 P. O. WITS 2050 Fax: Intl + 27 11 339-7967 South Africa ====================================================================== From blurock@risc.uni-linz.ac.at Wed Mar 15 07:12:32 1995 Received: from jade.risc.uni-linz.ac.at for blurock@risc.uni-linz.ac.at by www.ccl.net (8.6.10/930601.1506) id GAA25045; Wed, 15 Mar 1995 06:41:58 -0500 Received: by jade.risc.uni-linz.ac.at id AA26200 (5.67b8/IDA-1.5 for chemistry@ccl.net); Wed, 15 Mar 1995 12:41:49 +0100 Date: Wed, 15 Mar 1995 12:41:49 +0100 From: "Edward S. Blurock" Message-Id: <199503151141.AA26200@jade.risc.uni-linz.ac.at> To: chemistry@ccl.net Subject: Re: CCL:Spelling question: ?an ?er Waals In pursuit of the truth about this spelling potential barrier, I thought it appropriate to ask my colleague at the institute: Carl Van Geem The answer seems to ask more questions than it solves (I guess that's science) ---------------------------------------------------------------------- Here we go... First of all, there is a difference between The Netherlands and Flanders (or Belgium) in this matter. In The Netherlands, it's quite simple: always write `van' (un-capitalised). In Belgium, the difference is that people with `van' are supposed to have blue blood. The ones (like me) writing their name with capital `V' are just ordinary people... So, I would go for "Van der Waals", except if you could demonstrate that this guy was actually Dutch (-8 or was a prince or so. There are no silly questions..., Yours, Carl. From stoutepf@chemsci1.dmpc.com Wed Mar 15 10:12:39 1995 Received: from gatekeeper.es.dupont.com for stoutepf@chemsci1.dmpc.com by www.ccl.net (8.6.10/930601.1506) id JAA26914; Wed, 15 Mar 1995 09:23:00 -0500 Received: by gatekeeper.es.dupont.com; id AA28884; Wed, 15 Mar 95 09:22:58 -0500 Received: from [158.117.153.76] (esm153076.dmpc.com) by chemsci1.dmpc.com (4.1/SMI-4.1) id AA23350; Wed, 15 Mar 95 09:21:30 EST Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Organization: The DuPont Merck Pharmaceutical Company X-Mailer: Eudora 1.5.1 for Macintosh Date: Wed, 15 Mar 1995 09:24:07 -0500 To: chemistry@ccl.net From: stoutepf@chemsci1.dmpc.com (Pieter Stouten) Subject: Re: CCL:Spelling of v(V?)an der Waals('?) Hi Marv, In my opinion, your reasons for spelling "van der Waals" are just as valid as saying "250 million Americans cannot be wrong." Van der Waals is Dutch and, therefore, Dutch spelling rules apply. That everybody spells his name wrong does not make it right. BTW, I noticed that in several of my papers I wrote "van der Waals" with a small letter, but it may have been the editors who did that . Cheers, Pieter. Pieter Stouten, Senior Research Scientist Computer Aided Drug Design Group The DuPont Merck Pharmaceutical Company P.O. Box 80353, Wilmington, DE 19880-0353 Phone: +1 (302) 695 3515 Fax: +1 (302) 695 2813 Internet: stoutepf@chemsci1.dmpc.com CompuServe: 73172,2004 WWW: http://www.halcyon.com/stouten/stouten.html From nick@BCH.UMontreal.CA Wed Mar 15 10:18:48 1995 Received: from condor.CC.UMontreal.CA for nick@BCH.UMontreal.CA by www.ccl.net (8.6.10/930601.1506) id KAA28025; Wed, 15 Mar 1995 10:09:17 -0500 Received: from merck.BCH.UMontreal.CA by condor.CC.UMontreal.CA with SMTP id AA14269 (5.65c/IDA-1.4.4 for CHEMISTRY@ccl.net); Wed, 15 Mar 1995 10:07:02 -0500 Received: from crysbio1.BCH.UMontreal.CA by merck.BCH.UMontreal.CA (940816.SGI.8.6.9/5.17) id PAA06578; Wed, 15 Mar 1995 15:09:36 GMT Received: by crysbio1.BCH.UMontreal.CA (931110.SGI/5.17) id AA03841; Wed, 15 Mar 95 10:09:09 -0500 Date: Wed, 15 Mar 95 10:09:09 -0500 From: nick@BCH.UMontreal.CA (Nick Blom) Message-Id: <9503151009.ZM3839@crysbio1.BCH.UMontreal.CA> In-Reply-To: "Leslie Glasser" "CCL:Spelling of v(V?)an der Waals('?)" (Mar 15, 9:12am) References: <11A63DE4EAB@aurum.chem.wits.ac.za> X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: CHEMISTRY@ccl.net Subject: Re: CCL:Spelling of v(V?)an der Waals('?) Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 On Mar 15, 9:12am, Leslie Glasser wrote: > On the capitalisation issue; in Dutch and related Germanic languages > (and vdW was Dutch), the initial letter of multi-worded names is not > capitalised: Ludwig von Beethoven, not Ludwig Von Beethoven, for > example. Hence, vdW should only be capitalised at the start of a > sentence. > But, if you leave out his initials: 'v' then becomes 'V' to indicate that a proper noun starts and the 'van' is not something in the middle of a sentence. So in your example Ludwig von Beethoven becomes Von Beethoven without Ludwig, and J.H. van der Waals becomes Van der Waals without J.H. So Pieter Stouten was right. Nick -- ================================================================== Dr. Nick Blom Tel : +1-514-3436111 ext 5352 Departement de Biochimie Fax : +1-514-3432210 Universite de Montreal Email: nick@bch.umontreal.ca C.P. 6128, Station Centre-Ville Montreal, PQ, H3C 3J7 Canada ================================================================== From nick@BCH.UMontreal.CA Wed Mar 15 11:12:39 1995 Received: from condor.CC.UMontreal.CA for nick@BCH.UMontreal.CA by www.ccl.net (8.6.10/930601.1506) id KAA28103; Wed, 15 Mar 1995 10:13:55 -0500 Received: from merck.BCH.UMontreal.CA by condor.CC.UMontreal.CA with SMTP id AA14592 (5.65c/IDA-1.4.4 for CHEMISTRY@ccl.net); Wed, 15 Mar 1995 10:11:44 -0500 Received: from crysbio1.BCH.UMontreal.CA by merck.BCH.UMontreal.CA (940816.SGI.8.6.9/5.17) id PAA06581; Wed, 15 Mar 1995 15:14:18 GMT Received: by crysbio1.BCH.UMontreal.CA (931110.SGI/5.17) id AA03847; Wed, 15 Mar 95 10:13:51 -0500 Date: Wed, 15 Mar 95 10:13:51 -0500 From: nick@BCH.UMontreal.CA (Nick Blom) Message-Id: <9503151013.ZM3845@crysbio1.BCH.UMontreal.CA> In-Reply-To: Keith Refson "CCL:3D complex to complex FFT routine, Car-Parrinelo" (Mar 15, 10:10am) References: <24729.9503151010@rahman.earth.ox.ac.uk> X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: CHEMISTRY@ccl.net Subject: Re: CCL:3D complex to complex FFT routine, Car-Parrinelo Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Look in the FFTPACK directory of netlib (http://www.netlib.org/liblist.html) Nick -- ================================================================== Dr. Nick Blom Tel : +1-514-3436111 ext 5352 Departement de Biochimie Fax : +1-514-3432210 Universite de Montreal Email: nick@bch.umontreal.ca C.P. 6128, Station Centre-Ville Montreal, PQ, H3C 3J7 Canada ================================================================== From PA13808@UTKVM1.UTK.EDU Wed Mar 15 11:15:41 1995 Received: from phem3 for PA13808@UTKVM1.UTK.EDU by www.ccl.net (8.6.10/930601.1506) id KAA28087; Wed, 15 Mar 1995 10:12:55 -0500 From: Received: from UTKVM1.BITNET (MAILER@UTKVM1) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HO5TEEMM8098HCVW@phem3.acs.ohio-state.edu>; Wed, 15 Mar 1995 10:12:08 EST Received: from UTKVM1.UTK.EDU (PA13808) by UTKVM1.BITNET (Mailer R2.10 ptf000) with BSMTP id 7448; Wed, 15 Mar 95 10:09:01 LCL Date: Wed, 15 Mar 95 09:55:20 LCL Subject: vdW usage To: network Message-id: <01HO5TEK39P498HCVW@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT I think it is time to abandon the search for historical truth in favor of modern usage. At least for the USA and probably the Netherlands the situat ion is spelled out for us in the recent Chemical Reviews (Vol94, issue 7) Which is devoted entirely to papers about van der Waals molecules. Every paper (14 of them) employs the above style. There is also a paper by Prof van Duijnevedt, and one by Ad van der Avoird. It is aso clear that unless one is referring to parameter values proposed by a vdW the correct usage is van der waals parameters. ( Think,we never write Hartree's energy!!) John E. Bloor From young@argus.cem.msu.edu Wed Mar 15 11:19:58 1995 Received: from argus.cem.msu.edu for young@argus.cem.msu.edu by www.ccl.net (8.6.10/930601.1506) id KAA28590; Wed, 15 Mar 1995 10:44:24 -0500 Received: by argus.cem.msu.edu (940816.SGI.8.6.9/940406.SGI.AUTO) for chemistry@ccl.net id KAA04802; Wed, 15 Mar 1995 10:44:26 -0500 Date: Wed, 15 Mar 1995 10:44:26 -0500 From: young@argus.cem.msu.edu (Dave Young) Message-Id: <199503151544.KAA04802@argus.cem.msu.edu> To: chemistry@ccl.net Subject: random number generators Hello, I am starting to do Quantum Monte Carlo calculations and I am interested in the performance of random number generators. There have been a number of tests developed, the most trusted seem to be those in "Seminumerical Algorithms" by Knuth. And there are a number of supplemental random number generators, such as the ran3 generator in "Numerical Recipies". It has also been demonstrated that in the past the random number generators built into various programming languages were not to be trusted. My question is - Do the random number generators built into the current generation of compilers pass statistical tests? I have tested the built in random number generators in Borland C++ and GNU C++ and so far they have passed all tests (working out of Knuth). I would like to know if it is only C++ that has a reliable random number generator implemented or if all compilers are now reliable, or if it is only certain vendors even within the C++ language? The reason that I would like to use built in random number generators is that Knuth indicates that code written directly in assembly language can accomplish the task faster than code written in standard source code. The GNU C++ built in random number generator is a factor of 2 faster than the ran3 generator using all available compiler optimization. Dave Young young@slater.cem.msu.edu youngdc@msucem -------------------------------------------------------------------------- It can be easily shown that certain methods are not applicable to solving the many particle Schrodinger equation. However, it has not been shown that it is impossible to find an analytic solution. The only question remaining is "Who will have the honor?" -------------------------------------------------------------------------- From LWIER@sbu.edu Wed Mar 15 12:12:46 1995 Received: from ics.sbu.edu for LWIER@sbu.edu by www.ccl.net (8.6.10/930601.1506) id LAA29314; Wed, 15 Mar 1995 11:23:37 -0500 Received: from by ics.sbu.edu (4.1/SMI-4.1) id AB00260; Wed, 15 Mar 95 11:23:25 EST Received: From ACS/WORKQUEUE by charon.sbu.edu via Charon-4.0-VROOM with IPX id 100.950315103433.1408; 15 Mar 95 11:23:26 +500 Message-Id: From: "Larry Wier" Organization: Saint Bonaventure University To: chemistry@ccl.net Date: Wed, 15 Mar 1995 10:34:23 EDT Subject: "Some Chemistry Resources on the Internet": Where to get it Priority: normal X-Mailer: PMail v3.0 (R1a) CCLers, Excuse the old message below. It includes addresses for Gary Wiggins' chemistry resource list. The most recent is version 10. Highly recommended. ps. please do not write to me to request the list. See the addresses in the body of the message. Thanks. Larry Wier ------- Forwarded Message Follows ------- Date sent: Wed, 12 Oct 1994 15:28:22 EST Send reply to: CHEMICAL INFORMATION SOURCES DISCUSSION LIST From: "Gary Wiggins, Indiana U. Chem. Lib., 812-855-9452" Subject: "Some Chemistry Resources on the Internet": Where to get it. Originally to: chminf-l@iubvm.ucs.indiana.edu To: Multiple recipients of list CHMINF-L Version 8 of "Some Chemistry Resources on the Internet" can be found at: 1. The ACS Gopher (acsinfo.acs.org or 134.243.230.66) 2. The Indiana University Chemistry Library Gopher (lib-gopher.lib.indiana.edu and follow: "Subject Approach...") 3. Clearinghouse for Subject-Oriented Internet Resource Guides URL: gopher///una.hh.lib.umich.edu:70/1/1/inetdirs URL: http://www.lib.umich.edu/chhome.html URL: http://http2.sils.umich.edu/~lou.chhome.html 4. HTML versions are available at: URL: http://www.rpi.edu/dept/chem/cheminfo/chemres.html URL: http://strauss.si.ualg.pt:8080/quimica/chem_resources.html My thanks to Joseph Warden at Rensselaer Polytechnic Institute and to Igor Khmelinskii at the University of Algarve, Faro, Portugal for providing the WWW versions. 5. An FTP file is available at gopher.cica.indiana.edu or 129.79.20.27 with filename resource.new (I think!). P.S. I don't plan to do another version until around the end of 1994. --Gary Wiggins, Indiana University Chemistry Library wiggins@indiana.edu ==========================end================== From nauss@ucmod2.che.uc.EDU Wed Mar 15 12:19:10 1995 Received: from ROLL.SAN.UC.EDU for nauss@ucmod2.che.uc.EDU by www.ccl.net (8.6.10/930601.1506) id LAA29723; Wed, 15 Mar 1995 11:38:09 -0500 Received: from ucmod2.che.uc.edu by UCBEH.SAN.UC.EDU (PMDF V4.3-10 #7238) id <01HO5WA9XK5CHSJAOF@UCBEH.SAN.UC.EDU>; Wed, 15 Mar 1995 11:34:13 -0500 (EST) Received: by ucmod2.che.uc.edu (920330.SGI/920502.SGI.AUTO) for @uc.edu:CHEMISTRY@ccl.net id AA01941; Wed, 15 Mar 95 11:37:28 -0500 Date: Wed, 15 Mar 1995 11:37:28 -0500 From: nauss@ucmod2.che.uc.EDU (Jeffrey L. Nauss) Subject: Summary of spelling of Van der Waals whatever To: CHEMISTRY@ccl.net Reply-to: nauss@ucmod2.che.uc.EDU Message-id: <9503151637.AA01941@ucmod2.che.uc.edu> Content-transfer-encoding: 7BIT Thanks to all who responded so quickly to my question about the correct spelling of van der Waals parameters. From the amount of traffic it generated on the CCL (and in my own personal e-mail!) it seems that others were confused or concerned as well. However, I think I can summarize the situation this way. The ACS Style Guide and two journal editors (at least the two people who said they were journal editors) recommend the way I wrote it in the first sentence: lower case "v" and "d" and no apostrophe. However, many people from the Netherlands have stated that van should be capitalized when used without a first name or initial. Personally, I will use a upper case "v" and no apostrophe... unless an editor wants something different. ;-) I have edited the responses and included some of them below. If you want the complete listing, see my WWW site at http://ucmodl.che.uc.edu/~nauss/homepage.html. There will be a link to the appropriate file. And remember: grammer flames are so pedantic. :-) Now on to more important matters: is it Stokes or Stokes' law? ;-) ============================================================================== The original question was: We have a minor controversy here. What is the correct spelling for van der Waals parameters or forces? Is it: a. van der Waal's parameters (lower case v and apostrophy) b. Van der Waal's parameters (upper case v and apostrophy) c. van der Waals parameters (lower case v and no apostrophy) d. Van der Waals parameters (upper case v and no apostrophy) e. some other permutation? =============================================================================== First, I thought this response from Marvin Waldman was interesting: I found it somewhat amusing that my copy of Physical Chemistry by Moore, Third Edition, (Copyright 1962) - that's not the year I used it (not even close), so don't try to guess my age from that date - has the following usages of van der Waals in the same book(!) : Page 18: Caption for Table 1.2: Critical Point Data and van der Waals Constants Page 19, second line from bottom: The van der Waals equation provides ... Page 20, third line from top: ... the van der Waals' equation. ^^^^^^ Emphasis added by me. Page 21: Title for Section 16: 16. THE VAN DER WAALS EQUATION AND LIQUEFACTION OF GASES Page 21, next line(!): Van der Waals' equation provides ... ^^^^^^ Conclusion: Usage or non-usage of the apostrophe (or even being consistent about it) does not constitute grounds for rejection of your article, book, user manual, or any other document from which you hope to achieve fame and fortune. The same apparently applies to using a small or capital "v". ------------------------------------------------------------------------ Addtional Historical Background By the way, it appears that there are several van der Waals' involved in the theory of intermolecular forces. The most famous one (associated with the van der Waals equation of state) is J.D. van der Waals Sr. as referenced on page 131 of Molecular Theory of Gases and Liquids by Hirschfelder, Curtiss, and Bird (Copyright 1954 - with notes and corrections added in March, 1964) as follows: "The experimentally observed deviations from the ideal gas law were interpreted qualitatively by van der Waals (Ref 1) ..." Ref 1: J.D. van der Waals Sr., Doctoral Dissertation (Leiden 1873). It is the same van der Waals to whom credit is generally given for intermolecular attractive forces as described on page 206 of Theoretical Inorganic Chemistry by Day and Selbin (Second Edition, Copyright 1969) as follows: "The existence of such weak attractive forces was first recognized by van der Waals as early as 1813 (this is clearly a typo!). At that time, he introduced the a/V**2 term in his equation of state to allow for such interactions. It is for this reason that these forces are referred to as van der Waals forces." In Moore's Physical Chemistry text, van der Waals (in the context of the person discovering the Equation of State) is referenced in the index on page vii of the Index of Names as van der Waals, J.C. This again appears to be a typo since the same van der Waals is listed on page 221 as having discovered the Equation of State for gases in 1873. However, there are two more van der Waals(!) mentioned in Theory of Intermolecular Forces by Margenau and Kestner (Second Edition, Copyright 1971). On page 8, they describe: "J.H. van der Waals (1908, Part I, pp. 207 et seq) returns to Laplace's problem of capillarity, but with special concern for the nature and mathematical form of the forces. Ignoring previous specific formulations he invokes what is now called the Yukawa potential, V = -A/r x exp(-r/a), A and a being empirical constants." And, on page 10, they write: "The idea of electronic dipoles was elaborated in Reinganum's second paper which appeared after van der Waals (J.D. van der Waals Jr. (1909)) had treated the interaction of rotating dipoles statistically, but in a manner not wholly convincing to Reinganum." Apparently, this latter van der Waals is the son of van der Waals Sr. The references for the latter two van der Waals' are given in the Bibiliography as: van der Waals, J. D. Jr. (1909) Amst.Acad.Proc., pp. 132, 315. van der Waals, J. H. (1908) Lehrbuch der Thermodynamik, Mass and Van Suchtelen, Leipzig, Part 1. =============================================================================== Now for other selected responses are listed below: From: drablos@marvin.mr.sintef.no According to J.S. Dodd (Ed.), "The ACS Style Guide", ACS, Washington DC, 1986, p.28 the *recommended* spelling is "van der Waals". =============================================================================== >From dave@terminus.chem.yale.edu The ACS style guide lists: van der Waals =============================================================================== >From andrus@boc.ic.ee In my mind version c. i.e. " van der Waals " is a proper choice for spelling: " van " is not a part of the name but a title of the aristocrat, like "von", "don", so the lower case is justified. This version is also used in my paper in "Chemical Physics" (printing office of this journal is located in Netherlands) 189(1994)637. =============================================================================== >From M.J.C.Crabbe@reading.ac.uk Oxford University Press opted for van der Waals in the manual for DeskTop Molecular Modeller program DTMM v. 3.0 =============================================================================== >From GWA@CU.NIH.GOV (Bill Milne, Editor, JCICS) The man's name was "van der Waals". Things associated with the name (radii, etc) should be termed "van der Waals' radii". But usage in ACS journals, at least, is "van der Waals radii" =============================================================================== >From stoutepf@chemsci1.dmpc.com Although his family name is van der Waals (so choices a and b are absolutely wrong), when used standalone (e.g. without a first name) the "v" in "van" gets capitalized. So option d would be the most correct one... ============================================================================== From: mirko@sara.nl (Mirko Kranenburg) Since the spelling of Van der Waals's name is becoming a real issue, I'll explain the origin of the capital or non-capital V. Since he was Dutch (yes, we do produce great chemists), his name is spelled" Johannes Diederik van der Waals", so no capital for the v. When you just quote the last name, it is "Van der Waals", capital V. So when you use his last name for the params, the official Dutch way of spelling would be with a capital V. =============================================================================== From: I think it is time to abandon the search for historical truth in favor of modern usage. At least for the USA and probably the Netherlands the situat ion is spelled out for us in the recent Chemical Reviews (Vol94, issue 7) Which is devoted entirely to papers about van der Waals molecules. Every paper (14 of them) employs the above style. There is also a paper by Prof van Duijnevedt, and one by Ad van der Avoird. It is aso clear that unless one is referring to parameter values proposed by a vdW the correct usage is van der waals parameters. ( Think,we never write Hartree's energy!!) =============================================================================== Thanks again and if you want to see the complete set of responses see my homepage at http://ucmodl.che.us.edu/~nauss/homepage.html. There will a link to the complete listing. Jeff Nauss **************************************************************************** * UU UU Jeffrey L. Nauss, PhD * * UU UU Director, Molecular Modeling Services * * UU UU Department of Chemistry * * UU UU CCCCCCC University of Cincinnati * * UU UU CCCCCCCC Cincinnati, OH 45221-0172 * * UUUU CC * * CC Telephone: 513-556-0148 Fax: 513-556-9239 * * CC * * CCCCCCCC e-mail: nauss@ucmod2.che.uc.edu * * CCCCCCC http://ucmodl.che.uc.edu/~nauss/homepage.html * **************************************************************************** From leltis@biota.rsvs.ulaval.ca Wed Mar 15 13:13:20 1995 Received: from biota.rsvs.ulaval.ca for leltis@biota.rsvs.ulaval.ca by www.ccl.net (8.6.10/930601.1506) id MAA00634; Wed, 15 Mar 1995 12:21:06 -0500 Received: from eukaryota.ulaval.ca (eukaryota.rsvs.ulaval.ca [132.203.160.3]) by biota.rsvs.ulaval.ca (8.6.8.1/8.6.6) with SMTP id MAA02883 for ; Wed, 15 Mar 1995 12:23:02 -0500 Received: by eukaryota.ulaval.ca (5.0/SMI-SVR4) id AA04661; Wed, 15 Mar 1995 12:23:00 -0500 Date: Wed, 15 Mar 1995 12:23:00 -0500 (EST) From: Lindsay Eltis Subject: Molecular Dynamics film for teaching. To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII content-length: 393 Hi. I am giving a short introductory course on molecular dynamics of proteins and nucleic acids. I am looking for an appropriate film that could be used as a teaching aid and that demonstrates the utility of such calculations. Any information regarding such a film and how I might be able to obtain it would be very much appreciated. Sincerely, Lindsay Eltis leltis@rsvs.ulaval.ca From lutz@ricx.royal-institution.ac.uk Wed Mar 15 13:14:57 1995 Received: from sun2.nsfnet-relay.ac.uk for lutz@ricx.royal-institution.ac.uk by www.ccl.net (8.6.10/930601.1506) id MAA01008; Wed, 15 Mar 1995 12:24:30 -0500 Via: uk.ac.royal-institution.ricx; Wed, 15 Mar 1995 15:49:55 +0000 From: Lutz Ackermann Date: Wed, 15 Mar 95 15:46:32 GMT Message-Id: <11212.9503151546@ricx.ri.ac.uk> To: chemistry@ccl.net Subject: CADPAC command LATTICE? Hello Netters, I have started to use CADPAC (vers 5.2) only recently. I want to simulate an ionic latice using the LATTICE command, but is does not seem to work properly. Well, I am sure, it's just one of those little mistakes of a beginner, but I just don't find it. For example, if I calculate a hydrogen atom + 2 positiv pointcharges, I do NOT gat ANY deformation of the charge! What did I do wrong? Here is the input: ********** MULTIPLICITY 2 BASIS DZP ATOMS H 1 0. 0. 0. END LATTICE 0. 0. +1. +1 0. 0. -1. +1 END UHF START PROPERTY START FINISH ********** on output: Mulliken Spin Densities Basis Function Populations 1 H s 0.35615 2 H s 0.64385 3 H x 0.00000 it is identical to the poulation 4 H y 0.00000 WITHOUT the extra charces! 5 H z 0.00000 ********** Has anyone got an idea, what's happening? L. Ackermann PS: once again my question from a week ago: is the CADPAC manual somewhere on the internet? <^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^> < Dr. Lutz Ackermann > < Davy-Faraday Research Laboratory > < The Royal Institution of Great Britain > < 21 Albemarle Street > < London W1X 4BS > < UK > < > < e-mail: lutz@ricx.ri.ac.uk > vvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvv From brianh@scg.scg.fujitsu.com Wed Mar 15 13:16:05 1995 Received: from mail.barrnet.net for brianh@scg.scg.fujitsu.com by www.ccl.net (8.6.10/930601.1506) id NAA01990; Wed, 15 Mar 1995 13:10:06 -0500 Received: from fujitsu1.fujitsu.com by mail.barrnet.net (8.6.10/BARRNET-Len-Rose) id KAA13598; Wed, 15 Mar 1995 10:10:05 -0800 Received: from scg.scg.fai.com (scg.scg.fujitsu.com) by fujitsu1.fujitsu.com (4.1/SMI-4.1) id AA16519; Wed, 15 Mar 95 10:10:41 PST Received: by scg.scg.fai.com (4.1/SMI-4.1) id AA16432; Wed, 15 Mar 95 10:11:51 PST Date: Wed, 15 Mar 95 10:11:51 PST From: brianh@scg.scg.fujitsu.com (Brian Hammond) Message-Id: <9503151811.AA16432@scg.scg.fai.com> To: chemistry@ccl.net Subject: Random number generator for QMC Cc: brianh@scg.scg.fujitsu.com Dave Young writes: >Hello, > > I am starting to do Quantum Monte Carlo calculations and >I am interested in the performance of random number generators. > > There have been a number of tests developed, the most trusted >seem to be those in "Seminumerical Algorithms" by Knuth. And there >are a number of supplemental random number generators, such as the >ran3 generator in "Numerical Recipies". It has also been demonstrated >that in the past the random number generators built into various >programming languages were not to be trusted. > > My question is - Do the random number generators built into >the current generation of compilers pass statistical tests? > > I have tested the built in random number generators in >Borland C++ and GNU C++ and so far they have passed all tests >(working out of Knuth). I would like to know if it is only C++ that >has a reliable random number generator implemented or if all >compilers are now reliable, or if it is only certain vendors even within >the C++ language? > > The reason that I would like to use built in random number >generators is that Knuth indicates that code written directly in >assembly language can accomplish the task faster than code written in >standard source code. The GNU C++ built in random number generator >is a factor of 2 faster than the ran3 generator using all available >compiler optimization. > > > Dave Young > young@slater.cem.msu.edu > youngdc@msucem > For QMC calculations the "quality" of pseudo-random numbers depends on the algorithm used. Most modern Fortran- or C-library pseudo-random number generators are good enough, particularly if you are doing branching in which you are using a random number of pseudo-random numbers. Also you must consider how to create Gaussian distributed random numbers if your algorithm calls for them. I have seen presentations where the overall cycle length of the underlying pseudo-random number generator is quite noticeable due to creating Gaussian numbers by adding 12 uniformly distributed numbers. So, in general use a pseudo-random number generator with a long cycle length and use Box-Muller if you want Gaussian pseudo-random numbers. -Brian ======================================================================== Brian L. Hammond _/_/_/_/ _/_/_/ _/_/_/_/_/ Computational Research Div. _/ _/ _/ _/ Fujitsu America, Inc. _/_/_/ _/_/_/_/_/ _/ 3055 Orchard Drive _/ _/ _/ _/ San Jose, CA 95134 _/ _/ _/ _/_/_/_/_/ Tel: (408) 456-7322 Email: brianh@fai.com From rs0thp@rohmhaas.com Wed Mar 15 14:14:11 1995 Received: from monte.br.rohmhaas.com for rs0thp@rohmhaas.com by www.ccl.net (8.6.10/930601.1506) id NAA02316; Wed, 15 Mar 1995 13:16:56 -0500 Received: by monte.br.rohmhaas.com (AIX 3.2/UCB 5.64/4.03) id AA33255; Wed, 15 Mar 1995 13:16:28 -0500 From: rs0thp@rohmhaas.com (Dr. Tom Pierce) Message-Id: <9503151816.AA33255@monte.br.rohmhaas.com> Subject: Re: CCL:random number generators To: young@argus.cem.msu.edu (Dave Young) Date: Wed, 15 Mar 1995 13:16:27 -0500 (EST) Cc: chemistry@ccl.net In-Reply-To: <199503151544.KAA04802@argus.cem.msu.edu> from "Dave Young" at Mar 15, 95 10:44:26 am X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1562 Previously, Dave Young wrote: > I am starting to do Quantum Monte Carlo calculations and > I am interested in the performance of random number generators. > > There have been a number of tests developed, the most trusted > seem to be those in "Seminumerical Algorithms" by Knuth. And there > are a number of supplemental random number generators, such as the > ran3 generator in "Numerical Recipies". It has also been demonstrated > > My question is - Do the random number generators built into > the current generation of compilers pass statistical tests? > A simple answer is "No". I think this topic is a permanent flame-war in sci.math.stat. The current publications of interest are "Monte Carlo Simulations: Hidden errors from "Good" Random number generators" Phys. Rev. Letters 69(23), pp 3382 1992 Specifically this article says ".. a specific algorithm must be tested together with the random number generator being used REGARDLESS of the tests which the generator has passed." "Latest Development in Random Numbers", CERN Computer Newsletter 213, July-Sept. pp 5-7, 1993. and "Ultra, The greatest random number generator that ever was or ever will be", by Arif Zaman (arif@stat.fsu.edu) and George Marsaglia (geo@stat.fsu.edu), 1992. My painful experience with compiler random number generators is that one is far better off using a known and tested generator. -- Sincerely, Thomas Pierce - THPierce@RohmHaas.Com - Computational Chemist "These opinions are those of the writer and not the Rohm and Haas Company." From marvin@iris131.biosym.com Wed Mar 15 15:12:50 1995 Received: from bioc1.biosym.com for marvin@iris131.biosym.com by www.ccl.net (8.6.10/930601.1506) id PAA04853; Wed, 15 Mar 1995 15:06:11 -0500 Received: from iris131.biosym.com by bioc1.biosym.com (5.64/0.0) id AA06715; Wed, 15 Mar 95 12:06:32 -0800 Received: by iris131.biosym.com (940816.SGI.8.6.9/930416.SGI) for CHEMISTRY@ccl.net id MAA22752; Wed, 15 Mar 1995 12:05:38 -0800 Date: Wed, 15 Mar 1995 12:05:38 -0800 From: marvin@biosym.com (Marvin Waldman) Message-Id: <199503152005.MAA22752@iris131.biosym.com> To: CHEMISTRY@ccl.net Subject: van der Waals - one last note I thought it might be appropriate to conclude the discussion of J.D. van der Waals with the following: This source of information comes from Appendix K of Physics, Part II by Halliday and Resnick (Copyrights 1960,1962) In 1910, Johannes Diderik van der Waals was awarded the Nobel Prize in Physics for his work on the Equations of state of gases and fluids. He lived from 1837-1923. The spelling of Diderik is as it appears in the book, and I presume it to be another typo as it disagrees with the spelling of Diederik as supplied by Mirko Kranenburg in a previous posting. Regards, Marvin Waldman, Ph.D. Manager, Rational Drug Design Biosym Technologies, Inc. e-mail: marvin@biosym.com From caldwell@utdallas.edu Wed Mar 15 16:12:40 1995 Received: from utdallas.edu for caldwell@utdallas.edu by www.ccl.net (8.6.10/930601.1506) id PAA05774; Wed, 15 Mar 1995 15:54:25 -0500 Received: (from root@localhost) by utdallas.edu (8.6.11/8.6.11) id OAA05828; Wed, 15 Mar 1995 14:54:23 -0600 Received: from hydrogen.utdallas.edu by utdallas.edu (Brelay v6.01) with BLIMP; Wed, 15 Mar 1995 14:54:23 CST Date: Wed, 15 Mar 1995 14:54:23 -0600 (CST) From: Richard A Caldwell To: CHEMISTRY@ccl.net Subject: Re: CCL:van der Waals - one last note In-Reply-To: <199503152005.MAA22752@iris131.biosym.com> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII If vdW vs. VdW receives any more bandwidth I shall be forced to reconsider my position on capital PUNishment. (8-), Dick Caldwell From stoutepf@chemsci1.dmpc.com Wed Mar 15 16:15:43 1995 Received: from gatekeeper.es.dupont.com for stoutepf@chemsci1.dmpc.com by www.ccl.net (8.6.10/930601.1506) id PAA05539; Wed, 15 Mar 1995 15:39:07 -0500 Received: by gatekeeper.es.dupont.com; id AA16106; Wed, 15 Mar 95 15:39:03 -0500 Received: from [158.117.153.76] (esm153076.dmpc.com) by chemsci1.dmpc.com (4.1/SMI-4.1) id AA23820; Wed, 15 Mar 95 15:37:34 EST X-Sender: stoutepf@chemsci1.dmpc.com Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Organization: The DuPont Merck Pharmaceutical Company X-Mailer: Eudora 1.5.1 for Macintosh Date: Wed, 15 Mar 1995 15:40:13 -0500 To: dibug@comp.bioz.unibas.ch, chemistry@ccl.net, water@gibbs.oit.unc.edu From: stoutepf@lldmpc.dnet.dupont.com (Pieter Stouten) Subject: Solvation RefLib My library with solvation references is available as a Macintosh file in stuffed Endnote format (.sit) and as an ASCII file in Refer format (.txt). Their URLS are: ftp://ftp.halcyon.com/local/stouten/solvation_refs.sit http://www.halcyon.com/stouten/solvation_refs.sit ftp://ftp.halcyon.com/local/stouten/solvation_refs.txt http://www.halcyon.com/stouten/solvation_refs.txt Originally, I used the library to keep all references of my 1993 solvation paper, and it contains references to papers that have little or nothing to do with solvation (that I probably won't remove from subsequent versions of the library either). Konrad Koehler and others have provided me with references that I also incorporated and my stack of unread papers provided me with some more references, resulting in a total of 112 references. If you notice glaring omissions just send me the references and I will incorporate them. I will publicly release new versions of the library, but I do not know how often. Enjoy! Pieter. Pieter Stouten, Senior Research Scientist Computer Aided Drug Design Group The DuPont Merck Pharmaceutical Company P.O. Box 80353, Wilmington, DE 19880-0353 Phone: +1 (302) 695 3515 Fax: +1 (302) 695 2813 Internet: stoutepf@chemsci1.dmpc.com CompuServe: 73172,2004 WWW: http://www.halcyon.com/stouten/stouten.html From laaksone@csc.fi Wed Mar 15 16:19:41 1995 Received: from finsun.csc.fi for laaksone@csc.fi by www.ccl.net (8.6.10/930601.1506) id PAA05604; Wed, 15 Mar 1995 15:43:43 -0500 Received: (from laaksone@localhost) by finsun.csc.fi (8.6.9/8.6.9+CSC-2.0) id WAA08845; Wed, 15 Mar 1995 22:21:49 +0200 Content-Transfer-Encoding: 8bit Date: Wed, 15 Mar 1995 22:21:49 +0200 (EET) From: Leif Laaksonen Subject: Re: CCL:Molecular Dynamics film for teaching. To: Lindsay Eltis cc: chemistry@ccl.net In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Lindsay, If it helps you at all I maintain a Web page with the references to graphics and animations in chemistry. There you can find references to several movies (mpeg and quicktime animations) from labs all around the universe. URL: http://www.csc.fi/lul/chem/graphics.html Cheers, -leif laaksonen Ps. I still accept references and links to new places with graphics and animations in chemistry. On Wed, 15 Mar 1995, Lindsay Eltis wrote: > Hi. > > I am giving a short introductory course on molecular dynamics of > proteins and nucleic acids. I am looking for an appropriate film that > could be used as a teaching aid and that demonstrates the utility of such > calculations. Any information regarding such a film and how I might be > able to obtain it would be very much appreciated. > > Sincerely, > > Lindsay Eltis > leltis@rsvs.ulaval.ca > > > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: leltis@biota.rsvs.ulaval.ca > -- Original Sender From: Address: leltis@rsvs.ulaval.ca > 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 > > ------------------------------------------------------------------- Leif Laaksonen | Center for Scientific Computing | Phone: 358 0 4572378 P.O. Box 405 | Mobile: 358 400425203 FIN-02101 Espoo | Telefax: 358 0 4572302 FINLAND | Mail: Leif.Laaksonen@csc.fi ---------URL: http://laaksonen.csc.fi/leif.laaksonen.html---------- I dreamed that, as I wandered by the way, Bare winter suddenly was changed to spring. P.B. Shelley ------------------------------------------------------------------- From friedman@tammy.harvard.edu Wed Mar 15 17:12:42 1995 Received: from tammy.harvard.edu for friedman@tammy.harvard.edu by www.ccl.net (8.6.10/930601.1506) id RAA06988; Wed, 15 Mar 1995 17:03:26 -0500 Received: by tammy.harvard.edu (5.64/10.0) id AA16334; Wed, 15 Mar 95 17:03:59 -0500 Date: Wed, 15 Mar 95 17:03:59 -0500 From: friedman@tammy.harvard.edu (Dawn Friedman) Message-Id: <9503152203.AA16334@tammy.harvard.edu> To: chemistry@ccl.net Subject: cite PSI88 as...? Cc: friedman@tammy.harvard.edu I've been looking through the PSI88 documentation, but can't find instructions on how to cite it, as are helpfully provided in G## (the best part being that you can clip those lines and install them in your bibliography.) I know who the authors are, but is there an official way of citing programs obtained off the infomeister site at OSC, and is there a graceful way of plugging the CCL in my reference? --Dawn Friedman friedman@tammy.harvard.edu From jkl@ccl.net Wed Mar 15 17:22:50 1995 Received: for jkl@ccl.net by www.ccl.net (8.6.10/930601.1506) id QAA06508; Wed, 15 Mar 1995 16:34:29 -0500 Date: Wed, 15 Mar 1995 16:34:29 -0500 From: Jan Labanowski Message-Id: <199503152134.QAA06508@www.ccl.net> To: chemistry@ccl.net Subject: CCL support letters deadline approaching Cc: jkl@ccl.net Dear Netters, I hope that vdW debate (not VdW' debate !!!) is now dead, so I am posting latest statistics on letters of support. To have more comp.chem. on the list, please damp the urge to discuss support letters on the CCL. I am doing too much noise already {:-(}. I have sent confirmations to all from whom I received letters of support for the CCL before about noon, Ohio time, today, i.e., March 15. If you did not receive my confirmation, and you sent me the letter, please bug me -- so I will check if the letter was not misplaced. Thank you to all who responded. I really appreciate your help, and time which you had to put into it. For some of you English is not a native language, and I, as you know, understand very well that it makes a difference. Also, thank you for your encouragement. For those of you who are too busy to write a letter of support, I can say, I may understand. On the other hand, please understand that I will have to be more careful with wording in the proposal, and I simply cannot say: "unanimous support". And I may be wrong, but such statements can make a difference. You still have time until the end of this week to send me letters of support. For those who missed all the fun, please send the message: select chemistry get ccl-proposal/message.txt to MAILSERV@ccl.net, and you will learn what it is all about. I received also many very good comments on the proposal. Some were critical to some elements of it, some were enthusiastic, some were advices on how to make things better. I need to tell you what my point of view is on this. Proposal is a proposal -- a plan. I do not think I will rigidly adhere to it, if I see that it does not have your approval. My whole philosophy here is: keep old stuff, add new things, so people have options. Some objected that they do not like the idea of moderation. There is no problem in keeping also the unmoderated list -- "raw" messages as they arrive. The moderation here is needed first of all to sort and classify messages. Of course, if the politicians-lawyers (I do not see a difference, do you?) will require explicit censorship, than I will be forced to adhere to the law. But then, by proposing some things, I kept this element in mind, in case it happens, and my organization needs to be protected against "lawyers chasing providers of Internet services" (since after the latest limits on malpractice damages, layers cannot gainfully chase ambulances any more, so beware). So if I have some financial support, I will have valid alternatives beside closing the list even in the case when providers become liable for communications on the Internet. Some were worried that beginner questions will disappear. No problem, we may have a sublist for beginners, and as you know, provisions are included, not to have beginners' questions unanswered. Sorry, it is already too long. Here is the latest statistics: Domain Total Letters Percent Name Subscribed Received Responded ar 3 0 0.00 at 21 6 28.57 au 52 14 26.92 be 35 8 22.86 br 16 3 18.75 ca 77 13 16.88 ch 26 5 19.23 cl 5 0 0.00 cn 5 5 100.00 co 2 0 0.00 cz 3 1 33.33 de 148 22 14.86 dk 16 7 43.75 ee 4 2 50.00 eg 2 0 0.00 eq 1 0 0.00 es 48 18 37.50 fi 14 3 21.43 fr 44 14 31.82 gr 5 5 100.00 hk 3 1 33.33 hr 7 1 14.29 hu 13 5 38.46 ie 1 0 0.00 il 26 10 38.46 in 9 0 0.00 ir 3 0 0.00 it 33 7 21.21 jp 33 2 6.06 kr 11 2 18.18 lv 1 0 0.00 mx 11 6 54.55 my 1 0 0.00 nl 41 8 19.51 no 6 1 16.67 nz 2 0 0.00 pl 35 5 14.29 pt 1 1 100.00 ru 4 0 0.00 se 19 8 42.11 sg 5 1 20.00 sk 5 0 0.00 su 5 0 0.00 th 2 0 0.00 tr 3 0 0.00 tw 9 1 11.11 uk 124 32 25.81 us 6 0 0.00 ve 1 0 0.00 za 10 3 30.00 com 344 80 23.26 edu 733 113 15.42 gov 81 13 16.05 mil 15 3 20.00 net 12 0 0.00 *) org 24 3 12.50 ------------------------------------------------ Total: 2166 432 19.94 (Wed Mar 15) <- Today in Ohio For comparison: Total: 2157 322 14.93 (Fri Mar 10) Total: 2137 125 5.85 (Thu,Mar 2) *) I assigned 1 letter from net domain to the respective country (ca). Sorry for taking your time... Jan jkl@ccl.net -- Dr. Jan K. Labanowski, Senior Research/Supercomputer Scientist/Specialist, etc. Ohio Supercomputer Center, 1224 Kinnear Rd, Columbus, OH 43212-1163 ph:(614)-292-9279, FAX:(614)-292-7168, E-mail: jkl@ccl.net JKL@OHSTPY.BITNET From rbw@msc.edu Wed Mar 15 18:12:54 1995 Received: from noc.msc.edu for rbw@msc.edu by www.ccl.net (8.6.10/930601.1506) id SAA08132; Wed, 15 Mar 1995 18:10:02 -0500 Received: from uh.msc.edu by noc.msc.edu (5.65/MSC/v3.0.1(920324)) id AA22622; Wed, 15 Mar 95 17:10:00 -0600 From: rbw@msc.edu (Richard Walsh) Received: (rbw@localhost) by uh.msc.edu (8.6.8.1/8.6.6) id RAA15517 for chemistry@ccl.net; Wed, 15 Mar 1995 17:09:59 -0600 Date: Wed, 15 Mar 1995 17:09:59 -0600 Message-Id: <199503152309.RAA15517@uh.msc.edu> To: chemistry@ccl.net Subject: Molecular Gas Dynamics ... Fellow CCL Netters, This question may be slightly off topic, but this group has proven itself on far more obscure questions (sic, the recent bonfire of the [Vv]an-ities). I am interested in possible parallel versions of some codes written by G. A. Bird (U. of Sidney) and provided in support of his book on Molecular Gas Dynamics published in 1994. Would it be asking too much for a pvm rendition of the axial symmetric code? Respectfully, Richard Walsh Minnesota Supercomputer Center, Inc. From LSTEFFEN@fair1.fairfield.edu Wed Mar 15 18:14:19 1995 Received: from fair1 for LSTEFFEN@fair1.fairfield.edu by www.ccl.net (8.6.10/930601.1506) id RAA07712; Wed, 15 Mar 1995 17:40:38 -0500 From: Received: from fair1.fairfield.edu by fair1.fairfield.edu (PMDF V4.3-7 #7734) id <01HO68PXOTY88Y5AJF@fair1.fairfield.edu>; Wed, 15 Mar 1995 17:40:00 EST Date: Wed, 15 Mar 1995 17:40:00 -0500 (EST) Subject: OMEGAMO To: CHEMISTRY@ccl.net Message-id: <01HO68PXQZ428Y5AJF@fair1.fairfield.edu> X-Envelope-to: CHEMISTRY@ccl.net X-VMS-To: IN%"CHEMISTRY@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Help! I am trying to validate the use of the Modified Hueckel MO program known as "OMEGAMO" for heteroatom (Br, Cl, C=O, NO2) substituted PAH. I cannot find a good reference for the input file structure. From the meager documentation I have available it is unclear how to input the "h" and "k" values (or their equivelents in terms of Hueckel a, and B's) If you have an old dusty file for chlorobenzene or the like I would greatly appreciate a copy. A related, hopefully naive question: Is there an extended Hueckel program which includes Streitweiser style omega corrections available and does anyone know if it has been used for hetero substituted aromatics? (I am most interested in X-Ph as versus pyrole, pyridine like systems) Heavy response will be condensed and sent back to the CCL L. Kraig Steffen Assistant Professor of Chemistry Fairfield University fairfield CT 06430 lsteffen@fair1.fairfield.edu lsteffen@aol.com (203) 254-4000 ext 2254 From topper@cooper.edu Wed Mar 15 12:14:44 1995 Received: from magnum.cooper.edu for topper@cooper.edu by www.ccl.net (8.6.10/930601.1506) id MAA00441; Wed, 15 Mar 1995 12:14:42 -0500 Received: from zeus (zeus.cooper.edu) by magnum.cooper.edu with SMTP id AA04261 (5.65c/IDA-1.4.4 for ); Wed, 15 Mar 1995 12:16:01 -0500 Received: by zeus id AA03556 (5.67b/IDA-1.5); Wed, 15 Mar 1995 12:12:54 -0500 Date: Wed, 15 Mar 1995 12:12:54 -0500 From: TOPPER ROBERT Message-Id: <199503151712.AA03556@zeus> To: chemistry@ccl.net, young@argus.cem.msu.edu Subject: Re: CCL:random number generators My best advice is to beware of using random number generators as black-boxes, especially in the context of Monte Carlo integrations and simulations. When using random number generators in Monte Carlo, you have to not only worry about whether the samples are uniform on the plane and uncorrelated in hyperdimensions but also about the period of the random number sequence (all random number generators, as you know, have a period for a given seed - and if your program requires a # of random numbers which is on the order of the period of the algorithm, better watch out). What's more, RNGs which perform perfectly well against a battery of statistical tests have been known to fail when used, for example, in 3D Ising lattice calculations...there is a good bit of literature on this subject. I personally wouldn't use any random number generator in my Monte Carlo work unless I knew exactly what the algorithm was, had a reference for it, and had subjected it to my personal battery of tests, which includes statistical tests ala Knuth and application tests (path-integral and classical Monte Carlo computations). At least then, if there is a bug in the algorithm I know who to blame for all those wasted cycles... Finally, in every Monte Carlo calculation I have ever carried out, the limiting factor has not been the speed of the random number generator, but the evaluation of the potential energy. But then I've never done QMC calculations, so I don't know what the "rate-determining step" is for such calcs. Because of this, I tend to err on the side of slow, but solid random number generation. hope this helps, best to all- rqt ************************************************************************ Prof. Robert Q. Topper internet: topper@cooper.edu Department of Chemistry phone: (212) 353-4378 The Cooper Union FAX: (212) 353-4341 51 Astor Place subway: take the 6 to Astor Place New York, NY 10003 USA or the N/R to 8th St/NYU ************************************************************************ The Cooper Union for the Advancement of Science and Art, established by Peter Cooper in 1859, is a private institution of higher learning where all students receive full-tuition scholarships. From mrigank@imtech.ernet.in Wed Mar 15 11:37:28 1995 Received: from sangam.ncst.ernet.in for mrigank@imtech.ernet.in by www.ccl.net (8.6.10/930601.1506) id LAA29713; Wed, 15 Mar 1995 11:37:22 -0500 Received: (from root@localhost) by sangam.ncst.ernet.in (8.6.8.1/8.6.6) with UUCP id WAA26964 for chemistry@ccl.net; Wed, 15 Mar 1995 22:07:05 +0530 Received: from imtech.UUCP by doe.ernet.in (4.1/SMI-4.1-MHS-7.0) id AA13629; Wed, 15 Mar 95 21:32:28+050 Message-Id: <9503151632.AA13629@doe.ernet.in> Received: by imtech.ernet.in (DECUS UUCP w/Smail); Tue, 14 Mar 95 10:36:19 +0530 Date: Tue, 14 Mar 95 10:36:19 +0530 From: Mrigank To: chemistry@ccl.net Subject: malloc etc. on DEC Alpha Status: RO HI I am finding in using 'malloc' family or routines[malloc, free etc.] on our DEC alpha machines running OSF/1. whenever they are called the program gives segmentaion fault or memory fault and aborts. The code works very fine on other machines. These are veru eesential in many huge comp. chem programs where memory need to allocated as needed rather than fixed arrays and i can not change the developed code for it is pain as well as not usefull. ANy one out there have any experience ? 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 szilagyi@indy.mars.vein.hu Wed Mar 15 03:15:54 1995 Received: from miat0.vein.hu for szilagyi@indy.mars.vein.hu by www.ccl.net (8.6.10/930601.1506) id DAA22930; Wed, 15 Mar 1995 03:15:40 -0500 Received: by miat0.vein.hu (5.65/DEC-Ultrix/4.3) id AA08179; Wed, 15 Mar 1995 09:15:11 -0600 Received: by indy.mars.vein.hu (931110.SGI/930416.SGI.AUTO) for @miat0.vein.hu:chemistry@ccl.net id AA04201; Wed, 15 Mar 95 09:18:25 +0100 From: "Robert K. Szilagyi" Message-Id: <9503150918.ZM4199@indy.mars.vein.hu> Date: Wed, 15 Mar 1995 09:18:18 +0100 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@ccl.net Subject: Triphenyl-phosphine Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 Status: RO Dear Comp.-Chem.-List! I am looking for some information about triphenyl phosphine (non coordinated!!). Especially I am interested in the classical theoretical chemical studies and critical surveys. I am searching molecular mechanical force fields for it, semi-empirical calculations. Because of many atoms there may not be any ab initio results, but nobody know! Is anyone who could help me? (Of course I went to the library and the Chemical Abstracts and other collections were checked and I keep going on ...) As always, I will be summarize the messages if there will be enough interest! Thanks in advance, Rob -- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Robert K. Szilagyi University of Veszprem METMOD FF research fellow Dept. Org. Chem. L1 Email: szilagyi@miat0.vein.hu Veszprem, H-8201 L2 | R1 szilagyi@indy.mars.vein.hu Egyetem u. 10 >W=C< Phone: +36-(88)-422022/137 P.O.Box 158 L3 | R2 FAX: +36-(88)-426016 HUNGARY L4 http://indy.mars.vein.hu:8000/molmod.html ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From M.Smythe@mailbox.uq.oz.au Wed Mar 15 23:12:50 1995 Received: from dingo.cc.uq.oz.au for M.Smythe@mailbox.uq.oz.au by www.ccl.net (8.6.10/930601.1506) id XAA12556; Wed, 15 Mar 1995 23:11:59 -0500 Received: from [130.102.118.72] (zepto.ddd.uq.oz.au) by dingo.cc.uq.oz.au with SMTP id AA23054 (5.67a/IDA-1.5 for ); Thu, 16 Mar 1995 14:11:24 +1000 X-Sender: ddmsmyth@dingo.cc.uq.oz.au Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 16 Mar 1995 14:15:12 +1000 To: chemistry@ccl.net From: M.Smythe@mailbox.uq.oz.au (Mark Smythe) Subject: Drug Development stats. Dear Netters I want to know some general statistics on drug design and development. These statisitics are required for a postgraduate course. My questions are: 1) High throughput screening. How many assays per year is possible with this technology? 2) Using this technology, how many assays per hit (a hit is a lead compound suitable for further development). 3) Does anyone have statistics on hit rates from various sources (terresterial (plants etc) vs microbes vs marine products for example). 4) Time scale. Any consensus on the time spent on: Discovery and lead generation Lead optimisation assays Toxicology trials Human safety trials Human efficacy trials any others? 5) Money. Any consensus on the dollars spent on the above: 6) Rewards. What are the financial rewards of a drug on the marketplace. Obviously the questions above are very general. I suspect that the statisitics will vary on a case-by-case basis. I only require "ballpark" figures to "illuminate" young minds on the average costs and time scales of drug development. Thanks Mark m.smythe@mailbox.uq.oz.au