From alex@baruch.saclay.cea.fr Mon Feb 22 16:38:36 1993 Date: 23 Feb 93 15:38:36-2300 From: "Alexandre MICU P16A" Message-Id: <9302241438.AA12877(a)baruch> To: CHEMISTRY@ccl.net Subject: mol. dynamics on PC and HP735 info requests Dear Netters, I would first like to thank those of you who answered my previous request concerning informations about G90 manual. I would have three new questions to submit to your attention : 1- Do anybody know anything about molecular dynamics programs running on PC ? How much do they cost and would it be possible to find a free one somewhere ? 2- Do you think that it would be possible to find a program with graphical abilities not too expensive ? It should just be able to represent proteins, to rotate them, to zoom etc.. without doing molecular dynamics or any complicated things. This program should work on SGI. 3- What do you think about running G90 ( or G92) on HP735 ? How much memory do I need for an optimal run ? How fast would it be compared to the CRAY2 (or how slow) ? Our lab is in position to choose between 4 HP735 and a 2-processors Power Challenge from SGI. I would very much appreciate your opinions and a discussion "HP against SGI". The answers would be summarized, of course. Thanks in advance, Alexandru Micu From jbundens@cc.brynmawr.edu Wed Feb 24 06:38:36 1993 Message-Id: <9302241638.AA27305@cc.brynmawr.edu> Subject: Koopmans results To: chemistry@ccl.net Date: Wed, 24 Feb 93 11:38:36 EST From: Bundens Jeanne W Thanks to everyone who responded to my question about T. Koopmans' first name and gender. The vote was 8 for male and 6 for female. In light of the following, I think we can safely conclude Koopmans was Tjalling Koopmans, a physicist turned economist and a man... From Gary Newton: TITLE: Koopmans, Tjalling C. The Dutch-American economist Tjalling Charles Koopmans, b. 's Graveland, the Netherlands, Aug. 28, 1910, d. Feb. 28, 1985, shared (1975) the Nobel Prize for economics with Leonid V. Kantorovich for his work in econometrics--the application of statistics, probability, and other quantitative techniques to economics. After studying mathematics and physics, Koopmans received his doctorate in economics from the University of Leiden in 1936. He taught at the Netherlands Economic University in Rotterdam from 1936 to 1938 and worked for the Financial Division of the League of Nations from 1938 to 1940. After moving to the United States in 1940, Koopmans began (1944) his association with the Cowles Commission for Research at the University of Chicago and became its director (1948-54). He was later professor of economics at Yale University. Bibliography: Tobin, James, "Portrait: Tjalling Koopmans," Challenge, September 1977. Jerry Morine found out that Tjalling Charles Koopmans received his MA from U of Utrecht in 1933. T. Koopmans worked for L.S. Ornstein at the time of the famous publication who was also at the U of Utrecht. From naylorcb%frgen.dnet@smithkline.com Wed Feb 24 06:53:57 1993 Date: Wed, 24 Feb 93 11:53:57 -0500 Message-Id: <9302241653.AA24597@smithkline.com> From: naylorcb%frgen.dnet@smithkline.com To: "chemistry@ccl.net"%INET.dnet@smithkline.com Subject: Spartan archive files Dear Netters, Does anyone know how to get SPARTAN (v2.0) to write out the fort.12 archive file after each cycle of a geometry optimization calculation that uses a Z-matrix as input? I know it does this automatically for optimizations that use cartesians as input, but there are occasions when I need to use a Z-matrix. Failing that, does anyone know of a way of gracefully shutting down such an optimization so that it can be restarted? Thanks in advance for your time and help, Chris Naylor. naylorcb@smithkline.com From sliu@mastermodel.ps.uci.edu Wed Feb 24 02:05:32 1993 Message-Id: <9302241805.AA05681@mastermodel.ps.uci.edu> To: chemistry@ccl.net Subject: Hydrogen bond. Date: Wed, 24 Feb 93 10:05:32 -0800 From: Song Liu Dear Everyone : What is the general criteria for the determination of hydrogen bond. O1 \ H .... O2 R(O1-O2) < ? R(H -O2) < ? <(O1-H-O2) < ? <(O2-O1-H) < ? I have looked through several text book, but fail to find more detail about this. Thanks in advance. Song Liu Chemistry, UC, Irvine sliu@mastermodel.ps.uci.edu From leboeuf@CHIMCN.UMontreal.CA Wed Feb 24 09:28:46 1993 From: leboeuf@chimcn.umontreal.ca (Leboeuf Martin) Message-Id: <9302241928.AA20276@chims1.CHIMCN.UMontreal.CA> Subject: aniline and aniline derivatives To: CHEMISTRY@ccl.net Date: Wed, 24 Feb 1993 14:28:46 -0500 (EST) Dear netters, I am looking for ab initio results on aniline and aniline derivatives (2,5-dimethylaniline; 2-methyl-5-methoxyaniline and vice-versa, for example) as well as results for their cationic radicals. All references are most wellcomed Thanx in advance, -- H H \ / Martin Leboeuf O-H . O Universite de Montreal et . \ CERCA - CEntre de Recherche en Calcul Applique H H 5160 boul. Decarie / . bureau 400 H-O O-H Mtl Qc . / H3X 2H9 H H tel: (514) 369-5228 \ . fax: (514) 369-3880 O . H-O e-mail: leboeuf@CERCA.UMontreal.CA / \ H H From UDIM018@FRORS31.bitnet Wed Feb 24 16:58:39 1993 Message-Id: <199302242028.AA27085@oscsunb.ccl.net> Date: 24 Feb 93 20:58:39 EDT From: Subject: Koopman To: chemistry@ccl.net E. M. EVLETH Dynamique des Interactions Moleculaires Universite Pierre et Marie Curie 4 Place Jussieu, Tour 22, Paris 75005 33-1-44-27-42-08 (work), 33 = France; 1 = Paris 33-1-45-48-67-20 (home) FAX 33-1-44-27-42-17 e-mail UDIM018 at FRORS31 Koopman's first name must be listed on the Nobel Prize winners list in economics! He left quantum chemistry in the 1930s and turned his efforts towards and even more dismal subject. He got the prize about 10 years ago. A lesson to you younger people, no prizes in molecular modeling will be given out. Try economics. From UDIM018@FRORS31.bitnet Wed Feb 24 17:11:03 1993 Message-Id: <199302242039.AA27347@oscsunb.ccl.net> Date: 24 Feb 93 21:11:03 EDT From: Subject: Koopmans, update To: chemistry@ccl.net E. M. EVLETH Dynamique des Interactions Moleculaires Universite Pierre et Marie Curie 4 Place Jussieu, Tour 22, Paris 75005 33-1-44-27-42-08 (work), 33 = France; 1 = Paris 33-1-45-48-67-20 (home) FAX 33-1-44-27-42-17 e-mail UDIM018 at FRORS31 From Le Petit Robert: Koopmans, Tjalling Charles. Economiste From zhang@mercury.chem.utah.edu Wed Feb 24 08:49:36 1993 Date: Wed, 24 Feb 1993 15:49:36 -0700 From: zhang@mercury.chem.utah.edu (Qi Zhang) Message-Id: <9302242249.AA25178@mercury.chem.utah.edu> To: chemistry@ccl.net, sliu@mastermodel.ps.uci.edu Subject: Re: Hydrogen bond. Dear Liu, I used two criteria to determine hydrogen bond, energy definition and geometry definition. Those two definitions agree with each other within 90-95% accuracy. By energy definition: V(O-H...O) < -3.2 kcal/mole, where V is dimerization energy; By geometry definition: R(O-H...O) < 3.05 angstrom, (if you look O-O radial distribution function, the 1st peak is about 2.85 angstrom). I used them in the formation dynamics and structure studies of amorphous ice clusters. The results have been published in JCP, 92, 5004, 1990. The more references are included in. Hopefully, this will provide some help. Qi Zhang, Ph.D. Dept. of Chem U. of Utah (801)581-5465 From PODOSNNA@NYUACF1.bitnet Wed Feb 24 13:21:00 1993 Message-Id: <199302242336.AA00459@oscsunb.ccl.net> Date: Wed, 24 Feb 93 17:21 EDT From: Subject: X-Window terminal emulator for Mac To: chemistry@ccl.net Dear Netters, There is a question which is not directly related to computational chemistry. Does anyone happen to know any X-window terminal emulator for Mac. I would like to log on SGI from home using Mac as a terminal. Do you know if anything is available as public domain. Thanks in advance. Sincerely, Andrew Podosenin PODOSNNA@ACFCLUSTER.NYU.EDU