From chemistry-request@server.ccl.net Wed Oct 11 04:10:18 2000 Received: from panic.csc.cuhk.edu.hk (root@panic.csc.cuhk.edu.hk [137.189.6.35]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA27093 for ; Wed, 11 Oct 2000 04:10:17 -0400 Received: from l (dialup4-015.csc.cuhk.edu.hk [137.189.211.15]) by panic.csc.cuhk.edu.hk (8.9.3/8.9.3) with SMTP id QAA02739 for ; Wed, 11 Oct 2000 16:10:04 +0800 (HKT) Message-ID: <000e01c0335a$c0fc3040$0fd3bd89@l> Reply-To: "Kiniu WONG Kin-Yiu" From: "Kiniu WONG Kin-Yiu" To: Subject: computation of HOMO-LUMO separation Date: Wed, 11 Oct 2000 16:10:43 +0800 Organization: Physics CUHK MIME-Version: 1.0 Content-Type: text/plain; charset="big5" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 Dear all, I know there is a CIS option Gaussian to give the excitation energy, however, this excitation energy involves configuration interactions (CI) which would destroy the picture of a HOMO-LUMO gap (since in the CI, there is no more orbitals could be defined). So, I just want to know the energy of the dominant (largest coefficient) Slater determinants of CI. Then we treat it as the HOMO-LUMO gap. But from the Gaussian output, I only see the coefficient and can't find the energy corresponds to this determinant, for example: CIS wavefunction symmetry could not be determined. Eigenvector 1: ?Spin -?Sym Eigenvalue= 0.0000000 6A -> 8A -.46865 6A -> 11A -.51043 6A -> 15A -.10310 6B -> 8B .46894 6B -> 12B .51278 6B -> 16B .10241 So the first question I would want to ask is: How to know the energy corresponds to each determinant? There is a follow-up question. HF ground energy is just the energy of a self-consistent Slater determinant involving all occupied (lowest energy) orbitals. The second question is: Could Gaussian calculate the energy of a self-consistent Slater determinant in which some occupied orbitals change to some virtual orbital? I know we could change the multiplicity to force one of electrons to fill a virtual orbital, but could Gaussian do it arbitrarily? For example, just see again the above output, could directly ask Gaussian calculate the energy of a self-consistent Slater determinant in which 6A changes to 11A? Since I am a beginner to Gaussian, any advices are helpful. For example, is there other softwares could do so? Or are there any literature about computation of HOMO-LUMO separation? Thanks in advance! Regards, Kiniu ---- Kiniu WONG Kin-Yiu Undergraduate student Department of Physics The Chinese University of Hong Kong Email: kiniu@cuhk.edu.hk or kyiwong@phy.cuhk.edu.hk From chemistry-request@server.ccl.net Wed Oct 11 05:02:44 2000 Received: from pump3.york.ac.uk (pump3.york.ac.uk [144.32.128.131]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA27327 for ; Wed, 11 Oct 2000 05:02:44 -0400 Received: from york.ac.uk (sylvester.york.ac.uk [144.32.180.39]) by pump3.york.ac.uk (8.10.2/8.10.2) with ESMTP id e9B7iYv23819 for ; Wed, 11 Oct 2000 08:44:34 +0100 (BST) Message-ID: <39E419FD.48BB50E@york.ac.uk> Date: Wed, 11 Oct 2000 08:42:53 +0100 From: Meike Reinhold X-Mailer: Mozilla 4.7 [en] (WinNT; I) X-Accept-Language: en,pdf MIME-Version: 1.0 To: chemistry Subject: quantum mechanics programs Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Good morning from rainy York, I am looking for a webpage, which compares different quantum mechanic programs which each other, e.g. what kind of tasks they are able to fulfill (energy calculations, frequencies, etc.). Any hints are very welcome, Meike From chemistry-request@server.ccl.net Wed Oct 11 03:50:10 2000 Received: from admin.cnrs-orleans.fr (admin.cnrs-orleans.fr [163.9.1.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA26811 for ; Wed, 11 Oct 2000 03:50:09 -0400 Received: from pouilly.cnrs-orleans.fr (pouilly.cnrs-orleans.fr [163.9.6.130]) by admin.cnrs-orleans.fr (8.9.1a/jtpda-5.3.2) with ESMTP id JAA18019 ; Wed, 11 Oct 2000 09:49:01 +0200 (MET DST) Received: (from hinsen@localhost) by pouilly.cnrs-orleans.fr (8.9.3/8.9.3) id JAA28744; Wed, 11 Oct 2000 09:50:12 +0200 Date: Wed, 11 Oct 2000 09:50:12 +0200 Message-Id: <200010110750.JAA28744@pouilly.cnrs-orleans.fr> X-Authentication-Warning: pouilly.cnrs-orleans.fr: hinsen set sender to hinsen@cnrs-orleans.fr using -f From: Konrad Hinsen To: csimpson@hydrogen.cem.uct.ac.za CC: chemistry@ccl.net In-reply-to: (message from Chas Simpson on Mon, 9 Oct 2000 11:43:12 +0200 (SAST)) Subject: Re: CCL:chloroform solvent simulation difficulties References: > correctly. I heat the system up to 288K from 200K and equilibrate in an > NVT ensemlbe at 288K with no problems. When I try and equilibrate in an > NVE ensemble, the temperature jumps to about 350K no matter what I try. (I You run NVT at 288 K, then switch off the thermostat and get a jump to 350 K? Assuming that your total energy is constant (easy to verify), this means that the potential energy must go down significantly. Look at some configurations before or after; one of them probably looks weird. That might help you to find out whether it's the NVT or the NVE that goes wrong. I don't know how CHARMM does NVT; if there is some total conserved quantity (e.g. for the Nose-Hoover thermostat), check that it is indeed conserved. You might simply be running at the wrong volume - check the pressure, or, better yet, run NPT dynamics if you can. My second question is I am using particle mesh Ewald summations to treat the long-range nonbonded interactions. Charmm complains and says that I must specify the frequency for stopping the translation and rotation of the molecules during the simulation. Why is this necessary and what You mean translation and rotation of the whole system, right? Not of the individual molecules, that would make no sense. In principle, an NVE simulation should keep energy, momentum, and angular momentum of the system constant. In practice, people get seriously worried if their energy is not constant (e.g. due to an excessive integration time step), but accept as inevitable that momentum and angular momentum are *not* conserved. So if you don't watch out, all your kinetic energy might be transferred into global motion, leaving you with what has been described as a "flying ice cube". To get rid of this problem, you can remove global motion at regular intervals and redistribute its kinetic energy to the internal degrees of freedom. Which, of course, is an unphysical change of your system. It's a matter of preference how frequently you should do it. You can argue that it should be done often to make it a small change, or rarely in order to keep "pure" dynamics for as long as possible. Most of all, you should feel bad doing it because it's an ugly kludge ;-) -- ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsen@cnrs-orleans.fr Centre de Biophysique Moleculaire (CNRS) | Tel.: +33-2.38.25.56.24 Rue Charles Sadron | Fax: +33-2.38.63.15.17 45071 Orleans Cedex 2 | Deutsch/Esperanto/English/ France | Nederlands/Francais ------------------------------------------------------------------------------- From chemistry-request@server.ccl.net Wed Oct 11 05:58:11 2000 Received: from server.biokemi.su.se (server.biokemi.su.se [130.237.179.5]) by server.ccl.net (8.8.7/8.8.7) with SMTP id FAA27561 for ; Wed, 11 Oct 2000 05:58:11 -0400 Received: from eg-students-4 (unverified [130.237.179.175]) by server.biokemi.su.se (EMWAC SMTPRS 0.83) with SMTP id ; Wed, 11 Oct 2000 12:02:09 +0200 Message-Id: <4.2.0.58.20001011114211.00b78a90@mail.biokemi.su.se> X-Sender: zhang@mail.biokemi.su.se X-Mailer: QUALCOMM Windows Eudora Pro Version 4.2.0.58 Date: Wed, 11 Oct 2000 11:52:10 +0200 To: chemistry@ccl.net From: Xiao-Ping Zhang Subject: Autodock on dual processor machine Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed Hi, Could any one tell me if autodock 3 can use both processors on a dual processor machine (intel PC/linux)? Thank you advance for your information. Sincerely, Xiao-Ping Zhang ------------------------------------------------ Xiao-Ping Zhang Department of Biochemistry Arrhenius Laboratories of Natural Sciences Stockholm University 106 91 Stockholm Sweden Phone: 46-08-162582 / 162472 Fax: 46-08-153679 e-mail: zhang@biokemi.su.se From chemistry-request@server.ccl.net Wed Oct 11 06:47:26 2000 Received: from bioinfo.ernet.in ([202.41.70.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA27955 for ; Wed, 11 Oct 2000 06:47:23 -0400 From: manjari@bioinfo.ernet.in Received: from localhost (manjari@localhost) by bioinfo.ernet.in (8.8.7/8.8.7) with ESMTP id QAA05536 for ; Wed, 11 Oct 2000 16:17:43 +0530 Date: Wed, 11 Oct 2000 16:17:43 +0530 (IST) To: CHEMISTRY@server.ccl.net Subject: problem in capping peptide using insightII Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII i am working on the simulation of peptides using insightII v 95.I am facing two problems: 1.after i cap the protein be it using charges or uncharged the peptide is losing its partial double bond character 2. i am unable to remove charges from the peptide pl. write to me as to what is to be done now.i am working on this problem for 3 weeks but so far could not find any solution.my work has stalled due to this. kindly tell me a solution. with regards manjari From chemistry-request@server.ccl.net Wed Oct 11 09:18:21 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA29396 for ; Wed, 11 Oct 2000 09:18:21 -0400 Received: from arlen.ccl.net (arlen.ccl.net [192.148.249.10]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id JAA20316; Wed, 11 Oct 2000 09:18:07 -0400 (EDT) From: Jan Labanowski Received: (from jkl@localhost) by arlen.ccl.net (8.8.6/8.8.6) id JAA04694; Wed, 11 Oct 2000 09:18:07 -0400 (EDT) Date: Wed, 11 Oct 2000 09:18:07 -0400 (EDT) Message-Id: <200010111318.JAA04694@arlen.ccl.net> To: chemistry@ccl.net Cc: jkl@ccl.net Subject: 00.11.11 Int COnf Elmntry Processes in Molec-Metal Surface Interctns INTERNATIONAL CONFERENCE ON ELEMENTARY PROCESSES IN MOLECULE-METAL SURFACE INTERACTIONS San Juan, Puerto Rico, Nov. 11-15 http://web.uprr.pr/icep/main.html The conference will be held at the hotel San Juan Grand Beach Resort & Casino, San Juan, Puerto Rico, USA, from Saturday, November 11 to Wednesday, November 15, 2000. The objective of the meeting is to review the latest and most significant experimental and theoretical advances in small molecule-metal surface interaction relevant to fuel cell and metal surface erosion processes. The scientific program will include invited and contributed oral presentations and posters. INVITED SPEAKERS: A. B. Anderson (Case Western U.) S. Bernasek (Princeton U.) E. A. Carter (UCLA) C. R. Cabrera (U. of Puerto Rico) J. Feliu (U. of Alicante) A. Fujishima (U. of Tokyo) K. M. Glassford (MSI, Inc.) D. W. Goodman (Texas A&M U.) J. Hafner (U. of Vienna) K. Hirao (U. of Tokyo) D. A. King (Cambridge U.) C. Lamy (U. of Poitiers) A. Miyamoto (Tohoku U.) R. Mowrey (Naval Research Lab) J. K. Norskov (Tech. U. of Denmark) D. R. Salahub (NRC, Canada) M. Scheffler (Fritz-Haber Inst., Berlin) U. Stimming (TU-Munich) A. Wieckowski (U. of Illinois) J. T. Yates, Jr. (U. of Pittsburgh) F. Zaera (UC-Riverside) Organizing Committee Cary F. Chabalowski, Army Research Laboratory (Chairman) Carlos R. Cabrera, University of Puerto Rico Margaret M. Hurley, Ohio Supercomputer Center Yasuyuki Ishikawa, University of Puerto Rico Jerzy Leszczynski, Jackson State University Current support: University of Puerto Rico, Army Research Office, Office of Naval Research, Jackson State University Computational Center for Molecular Structure and Interactions, Army Research Laboratory, DoD High Performance Modernization Office. Contacts: evelyn@adam.uprr.pr - Conference coordinator icep@web.uprr.pr - ICEP (for information, abstract submissions, etc.) ishikawa1@hotmail.com - Website designer (please report any typographical errors, broken links, or any other problems with the website) From chemistry-request@server.ccl.net Wed Oct 11 09:26:11 2000 Received: from srv0.math.concordia.ab.ca (qmailr@srv0.math.concordia.ab.ca [199.185.120.39]) by server.ccl.net (8.8.7/8.8.7) with SMTP id JAA29469 for ; Wed, 11 Oct 2000 09:26:11 -0400 Received: (qmail 4005 invoked from network); 11 Oct 2000 13:25:43 -0000 Received: from pitchko.concordia.ab.ca (HELO concordia.ab.ca) (vpitchko@199.185.122.85) by srv0.math.concordia.ab.ca with SMTP; 11 Oct 2000 13:25:43 -0000 Sender: vpitchko@ccl.net Message-ID: <39E46AAF.76C4F5B5@concordia.ab.ca> Date: Wed, 11 Oct 2000 07:27:11 -0600 From: "Dr. Vladimir Pitchko" Organization: Concordia University College of Alberta X-Mailer: Mozilla 4.72 [en] (X11; I; Linux 2.2.14-SMP i686) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: GAUSSIAN-98-SUSE Linux Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Does anybody try GAUSSIAN-98 under SUSE Linux? I will appreciate information of any kind. Thanks. Vladimir -- --------------------------------------------- | Dr. Vladimir Pitchko, Ass.Professor | | Concordia University College of Alberta | | 7128 Ada Boulevard, Edmonton, AB, T5B 4E4 | | Canada | | E-mail: vpitchko@concordia.ab.ca | | Office telephone # (780) 479-9352 | | FAX: (780) 474-1933 | |--------------------------------------------- From chemistry-request@server.ccl.net Wed Oct 11 12:40:27 2000 Received: from ivory.trentu.ca (trentu.ca [192.75.12.103]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA30457 for ; Wed, 11 Oct 2000 12:40:27 -0400 Received: from trentu.ca ([204.225.13.50]) by trentu.ca (PMDF V5.2-32 #29543) with ESMTP id <01JV7M7DXCP2005EBL@trentu.ca> for chemistry@ccl.net; Wed, 11 Oct 2000 12:39:59 EDT Date: Wed, 11 Oct 2000 12:44:53 -0400 From: elewars Subject: SUMMARY MAX PLANCK To: chemistry@ccl.net Message-id: <39E49904.5CB4B856@trentu.ca> MIME-version: 1.0 X-Mailer: Mozilla 4.7 [en] (WinNT; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en Wed, 2000 Oct 11 Here is the summary of replies, #1--#8 below, to my questions. I thank all who answered, and I wish I could have responded to all individually. Apparently h stands for Hilfsgroesse (#5). I have since learned that Dec 14 may be a more appropriate anniversary than Oct 19 (see e.g. John Ranck, #4 below). Strange that few _if any_ books bother to say what h stands for, when it is one of the basic constants of our universe: "Father knew, in his own words, that his discovery of the new natural constant had the same significance as that of Copernicus", T. S. Kuhn, "Black-Body Radiation and the Quantum Discontinuity, 1894-1912", University of Chicago Press, chicago, 1978, page 285. Thanks again EL === The questions: Monday, 2000 Oct 2 Hello, On October 19, 1900, Max Planck discovered the quantum discontinuity of blackbody radiation and sowed the basis for the calculations we all use. QUESTIONS: (1) When was the fundamental constant first denoted _h_? And why _h_? What word does h stand for? (I think in classical physics, too, energy x time is "action", but that starts with _a_.) (2) Have there been any announcements of the big celebrations that must surely be planned for the work that marked the transition from classical to modern physics, revolutionized much of science, and laid the foundations of new industries? thanks E. Lewars =========== the replies: #1 You might try the history of chemistry list eric scerri Eric Scerri , Visiting Professor, UCLA, Department of Chemistry & Biochemistry, 607 Charles E. Young Drive East, Los Angeles, CA 90095-1569 USA E-mail : scerri@chem.ucla.edu --------- #2 ar E., 1. h is used for action in physics. 2. The more important celebrations seem to have been arranged by physicists, eg the APS. Alejandro Pisanty . . . . . . . . . . . . . . . . . . . . . . . . . . Dr. Alejandro Pisanty UNAM - Educacion Abierta y a Distancia Av. Universidad 3000, 04510 Mexico DF Mexico Tel. (+52-5) 622-8713, 622-8633 Fax 550-8405 ------------ #3 Hello, my physics text book told me, that this topic was introduced as _quantum hypothesis_, may be this is responisble for the _h_. with best regards Alex --- Dr. Alexander Hofmann Institut fuer Angewandte Chemie Berlin-Adlershof e.V. Richard-Willstaetter-Str. 12 D-12489 Berlin hofmann@aca-berlin.de Tel.: +49-30-6392-4408 Fax.: +49-30-6392-4350 http://www.aca-berlin.de --------------- #4 Actually, Planck presented his formula for the radiation density "On an Improvement of Wien's Radiation Law" on October 19. This was simply a formula for interpolation between Wien's and Rayleigh's radiation laws and had (at that time) no theoretical foundations. He laid out the theoretical foundations for the radiation law (including his restatement of Boltzmann's entropy as S = k ln W and the necessity of the quantum of energy) in the paper "On the Theory of the Energy Distribution Law in the Normal Spectrum" which he presented to the German Physical Society on December 14, 1900. It is ironic that Planck was the first to use the constant k which now carries Boltzmann's name. > (1) When was the fundamental constant first denoted _h_? And why _h_? > What word does h stand for? > (I think in classical physics, too, energy x time is "action", but that > starts with _a_.) This doesn't directly answer the above question and it was written long afterward, but in 1958, Planck wrote (in "Physikalische Abhandlungen und Vortra(umlaut)ge, Vol1, p. 700): "Now we have to consider the distribution of energy E_N [read E sub N] among the N resonators of frequency (nu). If E_N were regarded as an infinitely divisible quantity, the distribution could be performed in an infinite number of ways. We consider, however -- and this is the essential point of the whole computation -- E_N as composed of a finite number of discrete equal parts and employ for this purpose the natural constant h = 6.65 x 10^-27 erg sec. This constant multiplied by the common frequency (nu) of the resonators gives the energy element (epsilon) in ergs, and by dividing E_N by (epsilon) we obtain the number P of energy elements which are distributed among the resonators." In a letter to Robert Wood in 1931, Planck wrote: " [the ultraviolet catastrophe] ... can be prevented by assuming that energy is forced, at the outset, to remain together in certain quanta. This was purely a formal assumption and I really did not give it much thought except that, noo matter what the cost, I must bring about a positive result." Sorry, I don't immediately have my hands on more of the original sources. On with the celebration, but I think December 14 is the date we ought to memorialize. John P. Ranck Elizabethtown College Elizabethtown, PA 17022 ------------------ #5 "Christoph, van Wuellen,C 3,27870" As far as I recall, Planck himself introduced "h". It stands for "Hilfsgroesse", german for "auxiliary quantity". C.v.W. ---------- #6 >Date: Tue, 03 Oct 2000 10:24:20 -0700 >From: Karl Scherer >Reply-To: scherer@gene.com >Organization: Genentech, Inc. >X-Sender: "Karl Scherer" >X-Accept-Language: en >MIME-Version: 1.0 >To: R >Subject: Re: CCL:MAX PLANCK, QUANTUM THEORY > >maybe it derives from german 'Hohlraum' (~black body)? Black body >radiation was what initially led him to the discovery of the constant. > >Karl >R wrote: >> >> >Date: Mon, 02 Oct 2000 19:18:47 -0400 >> >From: elewars >> >Subject: CCL:MAX PLANCK, QUANTUM THEORY >> >To: chemistry@ccl.net >> >MIME-version: 1.0 >> >X-Accept-Language: en >> >Sender: "Computational Chemistry List" >> >Precedence: bulk >> > >> >Monday, 2000 Oct 2 >> > >> >Hello, >> > >> >On October 19, 1900, Max Planck discovered the quantum discontinuity of >> >blackbody radiation and sowed the basis for the calculations we all use. >> > >> >QUESTIONS: >> > >> >(1) When was the fundamental constant first denoted _h_? And why _h_? >> >What word does h stand for? >> >(I think in classical physics, too, energy x time is "action", but that >> >starts with _a_.) >> > >> >(2) Have there been any announcements of the big celebrations that must >> >surely be planned for the work that marked the transition from classical >> >to modern physics, revolutionized much of science, and laid the >> >foundations of new industries? >> > >> >thanks >> > >> >E. Lewars >> >==== ------------- #7 "Elizabeth A. Abbott" Hi Dr. Lewars, I don't know the answer to the 'etymology' of Planck's constant, but I'm interested! I checked my textbooks and note that Bohm's _Quantum Theory_ states Wien's law (on p. 6) as U(nu)d nu = nu ^3 exp(- h nu / kappa T) d nu where kappa is Boltzmann's constant and h is Planck's constant. Then there is a footnote which says, "Wien did not actually introduce Planck's constant, h, but instead a constant of the form h/kappa (where kappa is Boltzmann's constant)." It's not clear to me exactly what Wien's formulation was, then. Perhaps Planck's choice of h was influenced by Wien's choice of h/kappa. Wien used thermodynamic arguments to arrive at his law, so perhaps his choice of h is thermodynamically informed. Or maybe h comes from 'harmonic' oscillator?? That seems unlikely, since the oscillator is not required to be harmonic. Verha"ltnis is German for proportion or ratio. That's just a wild stab in the dark. Hope this trivia is not useless, Liz (just a lowly student!) --------- #8 Huub van Dam E-mail: h.j.j.vandam@dl.ac.uk CCLRC Daresbury Laboratory phone: +44-1925-603362 Daresbury, Warrington fax: +44-1925-603634 Cheshire, UK WA4 4AD Not as far as I know. I haven't even heard of anything to commemorate the 75th anniversary of the Schroedinger equation next year... Huub ================ ============= From chemistry-request@server.ccl.net Wed Oct 11 20:24:08 2000 Received: from mail.etang.com ([202.101.42.207]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA32295 for ; Wed, 11 Oct 2000 20:24:08 -0400 Received: from ns (unknown [202.109.98.130]) by mail.etang.com (Postfix) with SMTP id AB31C1CB9ECC3 for ; Thu, 12 Oct 2000 08:29:17 +0800 (CST) Message-ID: <013201c033e3$8b70eb80$de0b140a@fudan.edu.cn> From: "Li Zhenhua" To: "CCL" Subject: how to get MP2(FC) and MP2(FU) energy in a run Date: Thu, 12 Oct 2000 08:29:37 +0800 Dear members, I want calculate core correlation energy in a single MP2(FU) run of Gaussian. I have checked all the help files and iops but can find any usefull information. I don't want calculate two energies and make substraction. Thanks very much. From chemistry-request@server.ccl.net Wed Oct 11 22:42:12 2000 Received: from deews1.dent.okayama-u.ac.jp (deews1.dent.okayama-u.ac.jp [150.46.202.36] (may be forged)) by server.ccl.net (8.8.7/8.8.7) with ESMTP id WAA00111 for ; Wed, 11 Oct 2000 22:42:11 -0400 Received: from [150.46.162.72] (liset4.lib.okayama-u.ac.jp [150.46.162.72]) by deews1.dent.okayama-u.ac.jp (8.9.2/3.7Wpl2-oucc-1.0) with SMTP id LAA11024 for ; Thu, 12 Oct 2000 11:44:06 +0900 (JST) Message-Id: <200010120244.LAA11024@deews1.dent.okayama-u.ac.jp> Date: Thu, 12 Oct 2000 11:49:23 +0900 To: chemistry@ccl.net From: ep7@dent.okayama-u.ac.jp (Masao Masamura) Subject: MC and MD MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Dear Sir: I would like to ask you about (1) recent books for Monte Carlo Simulation and (2) recent books and reviews for constructing an intermolecular potential for MD and MC. Thank you M. Masamura