From gsc@crystal.uwa.edu.au Mon Jul 11 00:52:18 1994 Received: from uniwa.uwa.edu.au for gsc@crystal.uwa.edu.au by www.ccl.net (8.6.9/930601.1506) id AAA26255; Mon, 11 Jul 1994 00:41:51 -0400 Received: from graf.crystal.uwa.edu.au (graf.crystal.uwa.edu.au [130.95.232.1]) by uniwa.uwa.edu.au (8.6.8/8.6.4) with SMTP id MAA29488 for ; Mon, 11 Jul 1994 12:41:15 +0800 Received: from hewl.crystal.uwa.edu.au by graf.crystal.uwa.edu.au with SMTP (5.61+IDA+MU) id AA03875; Mon, 11 Jul 1994 13:48:48 +0800 From: gsc@crystal.uwa.edu.au (Graham S Chandler) Message-Id: <9407110449.AA15254@hewl.crystal.uwa.edu.au> Subject: Job in Australia To: chemistry@ccl.net Date: Mon, 11 Jul 94 12:49:26 WST Mailer: Elm [revision: 70.85] ARE YOU INTERESTED IN A POSTDOCTORAL POSITION IN AUSTRALIA? If so read on RESEARCH OFFICER Department of Chemistry University of Western Australia Applications are invited for a Research Officer to work on the use of the methods of theoretical chemistry and solid state physics in the group led by Professors Chandler and Figgis. Diffraction experiments employing x-rays and polarized neutrons and applied to transition metal complexes yield respectively charge and magnetization density distribution information in crystals. The aim of the project is to provide interpretation of such results at a fundamental level. Experience in computational theoretical chemistry and in computer programming will be essential, and knowledge of some or all of density functional methods, of band structure treatment of solids, of crystallography, and of coordination chemistry will be expected. The ability to communicate readily in English is essential. The appointment will be for one year in the first instance, but it is expected that reappointment for a second year will be available. The salary will be in the range A$26533 to 36688, with the initial level determined by qualifications and experience. A contribution towards relocation expenses, depending on individual circumstances, may be available. Enquiries shpould be addressed to Professor Brian Figgis on phone 61 9 380 3157 email bnf@crystal.uwa.edu.au For a duty statement and selection criteria contact the University Human Resources Office on phone 61 9 380 3733 fax 61 9 380 1194 email tgates@acs.uwa.edu.au A written application consisting of a statement addressing the selection criteria, a resume and the names and fax/telephone numbers/email addresses of two referees should reach the Director, Human Resources, The University of Western Australia, Nedlands, WA, 6009, Australia. Applications may also be sent by fax to 61 9 380 1194 or by email to tgates@acs.uwa.edu.au The closing date is July 26. From kb7@unix.york.ac.uk Mon Jul 11 07:52:22 1994 Received: from leeman.york.ac.uk for kb7@unix.york.ac.uk by www.ccl.net (8.6.9/930601.1506) id GAA28455; Mon, 11 Jul 1994 06:58:20 -0400 Received: from tower.york.ac.uk by leeman.york.ac.uk with SMTP (PP) id <14337-0@leeman.york.ac.uk>; Mon, 11 Jul 1994 11:53:39 +0100 Received: by tower.york.ac.uk (931110.SGI/920502.SGI) for @leeman.york.ac.uk:CHEMISTRY@ccl.net id AA10014; Mon, 11 Jul 94 12:01:52 +0100 Date: Mon, 11 Jul 1994 12:01:51 +0000 From: K Bryson Sender: K Bryson Reply-To: K Bryson Subject: SUMMARY; MD & MC; Modelling of counterions effects ... To: CHEMISTRY@ccl.net Cc: K Bryson Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Hi Netters, This is the summary of my question about how to model counterions in a DNA simulations ( polyelectrolytes in general, but all the replies were DNA orientated ). There was quite a lot of interest from people wanting to know answers, and no clear concensus on 'How To', which must mean a fruitful area of study. From all these replies, and thinking about it myself, I've formulated my own ideas along the lines of: (1) It is well established that the DNA is only partially neutralised in solution, both from ion condensation theory, and from EXPERIMENT ( ie R. Podgornik et al, Biophys. J. 66 (1994) pp. 962-971 which concludes that the DNA is only half neutralised, although this is for ordered DNA. ) (2) If we wish to model a section of partially neutralised DNA, then it must only have a fraction of the counterions directly site-bound to phosphates ( although QM work, I believe, predicts the most electronegative areas to be the grooves and not the phosphates), and the other counterions in the counterion atmosphere. If we are using an explicit water box, then we can either model with all the counterions in the box ( thus forcing the counterions from the distant atmosphere into the box ) or just exclude the counterions in the atmosphere and model a negatively charged system, that is, apply a cutoff. It seems like most people modelling DNA apply the first method, forcing distant counterions to be local. My OWN thoughts are that the second method seems more natural, but not having done any 'charged'-DNA simulations I cannot say anything about how stable it is. I would imagine that the DNA would melt due to the repulsive -ve charges between the chains ... ... now to the thoughts of others ... ( G. Ravishanker extensive reply was sent to the net previously, so it is not repeated here for bandwidth sake. ) Thanks for all the interest, Kevin. ----------------------------------------------------------------------------- From: "Virendra K. Saxena" We did theoretical modeling of counterions around DNA using manning's ideas of "site-bound" and "area-bound" counterions, for the purpose of determining vibrational modes of DNA-counterion-water system. If you are interested in details please see: V. K. saxena and L. L. Van Zandt, Phys. Rev. A45, p7610-7620 (1992). If you get more information/discussion on this subject, please send me a copy. Thnaks, V. K. saxean Saxena saxena@physics.purdue.edu ----------------------------------------------------------------------------- From: Tom Connor Bishop kevin, i'm faced with the same DNA/couterion problem. please, let me know what others say. I'm modeling protein/DNA and found as expected that for only DNA in water, the DNA changed significantly >from B-form. but the DNA with a significant amount of protein remained stable. the protein has + charge so i did not include counter ions in the dynamics. All said and done i have -24e on 18bp. For my system the protein binds in the major groove of the DNA, so groove widths are preserved more or less by the protein, which i think really helps, too. Do you know if there is a consensus as to whether or not the "deviations from B-form" that are found in simulations of DNA withOUT counter ions are "interpreted" as problems with MD for charged systems or as the real structural changes expected for DNA without ions. a reference on this would be great! thanks, tom ----------------------------------------------------------------------------- From: Pieter Stouten Hi Kevin, After having put the solute in a water box, I always calculate (using the program PROION that is part of the GROMOS distribution) the electrostatic potential on all water oxygen positions and replace the water molecule at the position with highest (positive or negative) potential with the appropriate ion. After placement of the counter ion, the ESP is recalculated and the next ion is placed. One continues until all positive and negative counter ions that one wants to use have been placed. This, of course is not the optimal solution for positioning more than one counter ion, but it has worked well for me so far. Cheers, Pieter. ** We have intermittent e-mail problems. If mail to me bounces back to you ** ** please forward the bounced mail to stoutepf@lldmpc.dnet.dupont.com. ** Pieter Stouten, Senior Research Scientist || Computer Aided Drug Design Group || The Du Pont Merck Pharmaceutical Company || Adventures get spoiled P.O. Box 80353, Wilmington, DE 19880-0353 || by being reduced to data Phone: +1 (302) 695 3515 || -- Fax: +1 (302) 695 4324 (or 695 2813) || Poul Anderson E-mail: stoutepf@chemsci1.es.dupont.com || Internet Shogi Server: kzinti || ----------------------------------------------------------------------------- From: paul swartz Dear Mr. Bryson, I have considered the same question that you put forth. I do not know why full counter ion pairing is used though I have some ideas. First, the first attempts in reducing the coulombic force due to explicit charges was done with a continuum approach in which all explicit charges were scaled by a constant factor. Then the use of explicit counterions came along and the continuum approach was again used, all explicit charges were addressed. Anothe factor is that most computational researchers interested in electrostatic forces and pot6ential fields ultimately want to apply Ewald sums in the propagation of their dynamics. Ewald sums requires that the net charge of the system be zero. It then requires that each charge have a counter charge though pairing is not required. Additionally, most researchers seem to want to go toward the explicit treatment of physical effects and away >from continuum approximations. Paul D. Swartz Washingto State University Pullman, WA 99163 USA Email: F0196903@jaguar.csc.wsu.edu Phone: 509-335-4083 ----------------------------------------------------------------------------- From: peter@vax.molecular-biophysics.oxford.ac.uk Dear Kevin, 7th July 1994 Interesting thoughts about DNA counter-ions. We hope to have a little paper in J.Mol.Graphics (Cruciani and Goodford) coming out about now. As a control we tried counter-ions at a range of distances from the phosphates, and found that it did not make too much difference to the Grid results in the minor groove. I think this is because the electrostatic energy is a 1/r effect, and does not depend as critically on the distance as (for example) the Lennard-Jones energy which depends on 1/r**6. Of course, if you change the total number of counter-ions you will change the results dramatically. In Grid, with a very negative Target like DNA; no counter-ions; and a negative Probe like carboxyl, the Probe will try to run away into the corners of the Grid cage. I have therefore tended to study electrically neutral systems, not least because the real world is electrically neutral. Please keep me posted as other replies to your interesting question arrive. Best Regards. Peter Goodford. peter@biop.oxford.ac.uk ----------------------------------------------------------------------------- From: alex@mmiris.ab.umd.edu Kevin/Ravi, I have recently applied the new charmm all-hydrogen nucleic acid parameters to simulate a GCGCGCG and an ATATATA duplex in aqueous solution including approx. 0.9 M sodium and 0.5 M chloride yeilding a total charge 0.0 on the system. Cutoffs were 12 A. Periodic boundary conditions. Without the use of any constraints stable structures were obtained for both systems during 500 ps simulations. In these calculations full charges were used. The parameter paper has recently been submitted for publication and the results of the GCGCGCG and ATATATA simulations are in preparation. The parameters themselves are currently available with the releases of charmm23 and charmm24. As I am primary author of the parameters consider this a biased opinion. Alex MacKerell, alex@mmiris.ab.umd.edu School of Pharmacy University of Maryland at Baltimore 20 North Pine Street Baltimore, MD 21201 410-706-7442 ----------------------------------------------------------------------------- From milan@kihp6.ki.si Mon Jul 11 08:52:23 1994 Received: from kihp6.ki.si for milan@kihp6.ki.si by www.ccl.net (8.6.9/930601.1506) id IAA28779; Mon, 11 Jul 1994 08:00:18 -0400 Message-Id: <199407111200.IAA28779@www.ccl.net> Received: by kihp6.ki.si (1.37.109.4/16.2) id AA20177; Mon, 11 Jul 94 14:03:16 +0200 Date: Mon, 11 Jul 94 14:03:16 +0200 From: Milan Hodoscek To: CHEMISTRY@ccl.net Subject: International Medicinal Chemistry Symposium Reply-To: milan@kihp6.ki.si Hi Netters! I am interested in International Medicinal Chemistry Symposium (place and date). Thanx -- Milan Hodoscek From ferenc@rchsg8.chemie.uni-regensburg.de Mon Jul 11 09:52:29 1994 Received: from comsun.rz.uni-regensburg.de for ferenc@rchsg8.chemie.uni-regensburg.de by www.ccl.net (8.6.9/930601.1506) id JAA00825; Mon, 11 Jul 1994 09:47:33 -0400 Received: from rchsg8.chemie.uni-regensburg.de by comsun.rz.uni-regensburg.de with SMTP id AA07024 (5.65c/IDA-1.4.4 for ); Mon, 11 Jul 1994 15:48:29 +0200 Received: by rchsg8.chemie.uni-regensburg.de (931110.SGI/URRZ-Sub-1.5-irix) (for CHEMISTRY@ccl.net) id AA09914; Mon, 11 Jul 94 15:46:29 +0200 Date: Mon, 11 Jul 94 15:46:29 +0200 From: Ferenc.Molnar@chemie.uni-regensburg.de (Ferenc Molnar) Message-Id: <9407111346.AA09914@rchsg8.chemie.uni-regensburg.de> To: CHEMISTRY@ccl.net Subject: summary: semiemp. calc. with d-orbitals Dear Netters: I recently asked for a semiempirical program that could deal with d-orbitals. First I would like to thank everbody who replied! Original message: >A friend of mine needs information about thermodynamic >data of systems containing compounds similar to PF6-. >She wants to do some semiempirical calculations. >MOPAC is not able to treat this systems because >of the missing d-orbitals. >Does anybody know about semiempirical quantum >chemical programs which can provide these data? Some people asked me to summarize the answers and so I decided to post the summary to the net. The program which most people recomended is MNDO93 (MNDO/d) >from Walter Thiel. Summary of replies: >MNDO93, from Walter Thiel, can treat this molecular system. Output follows. > >Best Wishes, > >Gene > > >++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > Eugene D. Fleischmann, Ph.D. > Computational Chemist > Cray Research, Inc. (609) 252-1250 > 121 Commons Way gene@jersey.cray.com > Princeton, NJ 08540 >++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ >1 > > PROGRAM MNDO93. > VERSION 4.1 OF JULY 21, 1993. > > COPYRIGHT BY WALTER THIEL, > ORGANISCH-CHEMISCHES INSTITUT, > UNIVERSITAET ZUERICH, > CH-8057 ZUERICH, SWITZERLAND. > > UNICHEM VERSION > MNDO93 2.3/UC-2.3 > > > > *** OPTIONS FROM THE FIRST LINE OF INPUT *** > *** DEFINED EITHER EXPLICITLY OR BY DEFAULT *** > > LIMIT = 99999 IOP = -2 JOP = 0 IGEOM = 0 IFORM = 1 > IMODE = 0 INOUT = 0 IPAROK = 0 NSAV7 = 0 NSAV8 = 0 > NSAV9 = 0 NSAV13 = 1 NSAV16 = 0 IMMOK = 0 IHBOND = 0 > IROTD = 3 IREPD = 0 IPHCO = 0 > > > > AM1 > > GEOMETRY OPTIMIZATION FOR ENERGY MINIMUM > > INPUT IN INTERNAL COORDINATES > > INPUT OF MOLECULAR DATA IN FREE FORMAT > > DATA FOR GRAPHICAL EVALUATION SAVED ON FILE NB13 > > > > *** OPTIONS FROM THE SECOND LINE OF INPUT *** > *** DEFINED EITHER EXPLICITLY OR BY DEFAULT *** > > > MAXEND = 9999 MAXLIN = 4 MAXRTL = 9999 ISCF = 6 IPL = 6 > MIDDLE = 0 IPRINT = 0 KPRINT = 0 LPRINT = 0 MPRINT = 0 > JPRINT = 0 IPREC = 1 ICONV = 0 IHESS = 0 IUP = 0 > NREPET = 3 NRST = 999 LDROP = 10 LDELL = 10 LSUB = 0 > LALPHA = 0 LCONV = 50 LTOLF = 1 LMAXST = 1 IGRAD = 0 > LFAC = 100 KPOINT = 0 KMASS = 0 INC = 1000 NTEMP = 0 > NTEMP1 = 0 NTEMP2 = 0 > > > > > SYSTEM 1 > > > INPUT GEOMETRY > > > ATOM ATOMIC BOND LENGTH BOND ANGLE TWIST ANGLE > NUMBER NUMBER (ANGSTROMS) (DEGREES) (DEGREES) > I NA I NB NA I NC NB NA I NA NB NC > > 1 15 > 2 9 1.74000 * 1 > 3 9 1.74000 * 90.00000 * 1 2 > 4 9 1.74000 * 180.00000 * 61.22618 * 1 2 3 > 5 9 1.74000 * 90.00000 * -180.00000 * 1 2 3 > 6 9 1.74000 * 90.00000 * -90.00000 * 1 2 3 > 7 9 1.74000 * 90.00000 * 90.00000 * 1 2 3 > > > > ********** > > * VARIABLES TO BE OPTIMIZED, OF WHICH THERE ARE 15 >1 > > > SYSTEM 1 > > > INITIAL CARTESIAN COORDINATES (ANGSTROMS) > > ATOM NO. ATOMIC NO. X-COORDINATE Y-COORDINATE Z-COORDINATE ATOMIC ORBITALS > > > 1 15 0.000000 0.000000 0.000000 1 TO 4 > 2 9 1.740000 0.000000 0.000000 5 TO 8 > 3 9 0.000000 1.740000 0.000000 9 TO 12 > 4 9 -1.740000 0.000000 0.000000 13 TO 16 > 5 9 0.000000 -1.740000 0.000000 17 TO 20 > 6 9 0.000000 0.000000 1.740000 21 TO 24 > 7 9 0.000000 0.000000 -1.740000 25 TO 28 > > > > INITIAL INTERATOMIC DISTANCES (ANGSTROMS) > > > 1 2 3 4 5 6 7 > ---------------------------------------------------------------------------------------- > 1 0.00000 > 2 1.74000 0.00000 > 3 1.74000 2.46073 0.00000 > 4 1.74000 3.48000 2.46073 0.00000 > 5 1.74000 2.46073 3.48000 2.46073 0.00000 > 6 1.74000 2.46073 2.46073 2.46073 2.46073 0.00000 > 7 1.74000 2.46073 2.46073 2.46073 2.46073 3.48000 0.00000 > > > > MOLECULAR CHARGE -1 > NUMBER OF ELECTRONS 48 > DOUBLY OCCUPIED MOS 24 > > > *** OPTIONS FOR THE MOLECULE UNDER STUDY *** > *** DEFINED EITHER EXPLICITLY OR BY DEFAULT *** > > KHARGE = -1 IMULT = 0 KTRIAL = 0 KGEOM = 0 IPUBO = 1 > IUHF = 0 KITSCF = 999 NPRINT = -1 IFAST = 0 IDIAG = 0 > KSYM = 0 NUMSYM = 0 KCI = 0 NSTART = 4 NSTEP = 4 > > > > GEOMETRY OPTIMIZATION FOR ENERGY MINIMUM > > SYSTEM 1 > > > ***** > > FUNCTION VALUE -410.82788 IS REPLACED BY VALUE -419.78864 FOUND IN RESTART PROCEDURE. > THE CORRESPONDING X VALUES AND GRADIENTS ARE ALSO REPLACED. > > > AT THE BEGINNING OF CYCLE 1 THE FUNCTION VALUE IS -419.78864 > THE CURRENT POINT IS ... > > I 1 2 3 4 5 6 7 8 9 10 > X(I) 1.73000 1.73000 90.57296 1.73000 180.57296 60.65322 1.73000 90.57296 -179.42704 1.73000 > G(I) 149.83792 148.74434 2.50027 147.33328 2.41104 0.00235 148.43677 3.45653 0.48987 147.99723 > > I 11 12 13 14 15 > X(I) 90.57296 -89.42704 1.73000 90.57296 90.57296 > G(I) 3.82462 0.70566 149.18039 2.14168 1.14277 > > ANGLE COSINE = 0.9669E+00 > ALPHA.P.G TEST = 0.8932E+02 > GRADIENT NORM = 0.3640E+03 > > TERMINATION TESTS ... > FUNCTION EVALUATIONS = 4 > RELATIVE CHANGE IN X = 0.7225E-01 > ABSOLUTE CHANGE IN F = 0.7603E+02 > GRADIENT NORM = 0.1739E+03 > > TOTAL TIME 0.185 SECONDS > > > ***** > > FUNCTION VALUE -495.82245 IS REPLACED BY VALUE -499.63689 FOUND IN RESTART PROCEDURE. > THE CORRESPONDING X VALUES AND GRADIENTS ARE ALSO REPLACED. > > > AT THE BEGINNING OF CYCLE 2 THE FUNCTION VALUE IS -499.63689 > THE CURRENT POINT IS ... > > I 1 2 3 4 5 6 7 8 9 10 > X(I) 1.54000 1.54000 90.00212 1.54000 180.00220 53.20477 1.54000 90.00154 -179.97349 1.54000 > G(I) -52.19185 -52.20605 0.01149 -52.20724 0.02609 0.00000 -52.19238 0.01532 0.07199 -52.23094 > > I 11 12 13 14 15 > X(I) 90.00139 -89.98147 1.54000 90.00248 90.01152 > G(I) 0.01635 0.03145 -52.16775 0.01281 -0.00743 > > ANGLE COSINE = 0.9954E+00 > ALPHA.P.G TEST = 0.8854E+01 > GRADIENT NORM = 0.1279E+03 > > TERMINATION TESTS ... > FUNCTION EVALUATIONS = 6 > RELATIVE CHANGE IN X = 0.9822E-02 > ABSOLUTE CHANGE IN F = 0.4691E+01 > GRADIENT NORM = 0.1429E+02 > > TOTAL TIME 0.281 SECONDS > > > ***** > > AT THE BEGINNING OF CYCLE 3 THE FUNCTION VALUE IS -504.32786 > THE CURRENT POINT IS ... > > I 1 2 3 4 5 6 7 8 9 10 > X(I) 1.56442 1.56744 90.00038 1.57283 179.99819 53.20460 1.56864 89.99997 -180.04072 1.57001 > G(I) -9.68670 -5.69299 -0.48432 1.10500 -0.22661 0.00000 -4.16510 -0.48907 -0.47186 -2.37170 > > I 11 12 13 14 15 > X(I) 89.99981 -89.99624 1.56628 90.00034 90.01366 > G(I) -0.49039 0.18735 -7.25513 -0.48448 0.10127 > > ANGLE COSINE = 0.7057E+00 > ALPHA.P.G TEST = 0.7018E+00 > > TERMINATION TESTS ... > FUNCTION EVALUATIONS = 7 > RELATIVE CHANGE IN X = 0.1700E-02 > ABSOLUTE CHANGE IN F = 0.5540E-01 > GRADIENT NORM = 0.4056E+01 > > TOTAL TIME 0.327 SECONDS > > > ***** > > AT THE BEGINNING OF CYCLE 4 THE FUNCTION VALUE IS -504.38326 > THE CURRENT POINT IS ... > > I 1 2 3 4 5 6 7 8 9 10 > X(I) 1.56951 1.57087 90.08048 1.57227 180.03616 53.20397 1.57131 90.05466 -179.56048 1.57168 > G(I) -2.01152 -0.49114 0.36088 0.92010 0.40443 0.00011 -0.14630 0.33743 2.52229 -0.04546 > > I 11 12 13 14 15 > X(I) 90.05152 -90.09231 1.57043 90.08846 89.98174 > G(I) 0.33905 -1.57723 -0.67792 0.37951 -1.14810 > > ANGLE COSINE = 0.8496E+00 > ALPHA.P.G TEST = 0.4150E-01 > > TERMINATION TESTS ... > FUNCTION EVALUATIONS = 9 > RELATIVE CHANGE IN X = 0.1025E-02 > ABSOLUTE CHANGE IN F = 0.1224E-01 > GRADIENT NORM = 0.1827E+01 > > TEST ON G SATISFIED > > TOTAL TIME 0.394 SECONDS > > > ***** > > AT THE BEGINNING OF CYCLE 5 THE FUNCTION VALUE IS -504.39550 > THE CURRENT POINT IS ... > > I 1 2 3 4 5 6 7 8 9 10 > X(I) 1.57074 1.57162 90.08593 1.57203 180.03143 53.19983 1.57186 90.05894 -179.93670 1.57202 > G(I) -0.27703 0.52262 0.48351 0.75610 0.05976 0.00001 0.78409 0.44342 0.11066 0.91911 > > I 11 12 13 14 15 > X(I) 90.05556 -89.96266 1.57134 90.09384 90.04212 > G(I) 0.43976 0.02513 0.24362 0.50279 0.05960 > > ANGLE COSINE = 0.7316E+00 > ALPHA.P.G TEST = 0.9709E-02 > > TERMINATION TESTS ... > FUNCTION EVALUATIONS = 10 > RELATIVE CHANGE IN X = 0.3590E-03 > ABSOLUTE CHANGE IN F = 0.2086E-02 > GRADIENT NORM = 0.6802E+00 > > TEST ON G SATISFIED > > TOTAL TIME 0.438 SECONDS > > > ***** > > AT THE BEGINNING OF CYCLE 6 THE FUNCTION VALUE IS -504.39758 > THE CURRENT POINT IS ... > > I 1 2 3 4 5 6 7 8 9 10 > X(I) 1.57090 1.57138 90.01555 1.57157 180.02398 53.19852 1.57147 90.01535 -179.98738 1.57152 > G(I) -0.39156 0.15595 0.02588 0.33857 0.12611 0.00000 0.22123 0.10048 -0.00810 0.27887 > > I 11 12 13 14 15 > X(I) 90.01481 -89.98985 1.57126 90.01333 90.01828 > G(I) 0.11038 0.00409 0.01310 0.00222 0.06765 > > ANGLE COSINE = 0.7441E+00 > ALPHA.P.G TEST = 0.1288E-02 > > TERMINATION TESTS ... > FUNCTION EVALUATIONS = 11 > RELATIVE CHANGE IN X = 0.1350E-03 > ABSOLUTE CHANGE IN F = 0.2430E-03 > GRADIENT NORM = 0.1528E+00 > > TEST ON G SATISFIED > TEST ON F SATISFIED > > TOTAL TIME 0.481 SECONDS >1 > > SYSTEM 1 > > > > EIGENVALUES (EV). > > > 1 2 3 4 5 > 0 -44.45950 -43.41352 -43.41227 -43.41198 -39.50464 > 5 -39.50430 -16.31890 -13.72694 -13.72675 -13.72657 > 10 -10.34443 -10.34437 -10.34403 -9.38940 -9.38926 > 15 -9.38898 -9.08080 -9.08066 -9.08048 -9.05593 > 20 -9.05563 -8.76614 -8.76612 -8.76598 7.89807 > 25 12.01447 12.01475 12.01529 > > > > SCF HEAT OF FORMATION -504.39783 KCAL/MOL > SCF BINDING ENERGY -30.06408 EV > SCF TOTAL ENERGY -3048.24442 EV > ELECTRONIC ENERGY -8894.62531 EV > NUCLEAR ENERGY 5846.38090 EV > IONIZATION ENERGY 8.76598 EV > SCF CYCLES 2 > > > THE DENSITY MATRIX HAS BEEN SAVED ON FILE 1 > > > > NET ATOMIC CHARGES AND ORBITAL POPULATIONS. > > ATOM I CHARGE DENSITY S PX PY PZ > > P 1 2.90259 2.09741 0.70997 0.46248 0.46248 0.46248 > F 2 -0.65041 7.65041 1.93910 1.75000 1.98065 1.98065 > F 3 -0.65045 7.65045 1.93912 1.98066 1.75001 1.98066 > F 4 -0.65043 7.65043 1.93911 1.75000 1.98066 1.98066 > F 5 -0.65043 7.65043 1.93912 1.98066 1.74999 1.98066 > F 6 -0.65044 7.65044 1.93912 1.98066 1.98066 1.75000 > F 7 -0.65043 7.65043 1.93912 1.98066 1.98066 1.75000 > > > > DIPOLE X Y Z TOTAL > > POINT-CHARGE 0.00073 -0.00130 -0.00014 0.00150 > HYBRID 0.00003 -0.00009 -0.00001 0.00009 > SUM 0.00076 -0.00139 -0.00015 0.00159 >1 > > SYSTEM 1 > > > > OPTIMIZATION FINISHED AFTER 6 CYCLES AND 12 FUNCTION EVALUATIONS > > FINAL HEAT OF FORMATION -504.39783 KCAL/MOL > > > > FINAL VARIABLES AND GRADIENTS > > > I 1 2 3 4 5 6 7 8 9 10 > X(I) 1.57119 1.57128 90.00422 1.57126 179.99851 53.19802 1.57130 89.99840 -179.99761 1.57129 > G(I) -0.10524 -0.02513 0.01678 -0.02814 -0.04073 0.00000 0.03777 -0.02000 -0.00174 0.00014 > > I 11 12 13 14 15 > X(I) 89.99764 -89.98967 1.57127 90.00556 89.99371 > G(I) -0.02482 0.05067 -0.01538 0.02620 -0.05456 > > > > FINAL OPTIMIZED GRADIENT NORM 0.15281 > > FINAL CARTESIAN GRADIENT NORM 0.16035 > > > > > ATOM ATOMIC BOND LENGTH BOND ANGLE TWIST ANGLE > NUMBER NUMBER (ANGSTROMS) (DEGREES) (DEGREES) > I NA I NB NA I NC NB NA I NA NB NC > > 1 15 > 2 9 1.57119 * 1 > 3 9 1.57128 * 90.00422 * 1 2 > 4 9 1.57126 * 179.99851 * 53.19802 * 1 2 3 > 5 9 1.57130 * 89.99840 * -179.99761 * 1 2 3 > 6 9 1.57129 * 89.99764 * -89.98967 * 1 2 3 > 7 9 1.57127 * 90.00556 * 89.99371 * 1 2 3 > > > > CARTESIAN COORDINATES (ANGSTROMS) > > I NI X Y Z > > 1 15 0.00000 0.00000 0.00000 > 2 9 1.57119 0.00000 0.00000 > 3 9 -0.00012 1.57128 0.00000 > 4 9 -1.57126 0.00002 -0.00003 > 5 9 0.00004 -1.57130 0.00007 > 6 9 0.00006 0.00028 1.57129 > 7 9 -0.00015 0.00017 -1.57127 > > > > INTERATOMIC DISTANCES (ANGSTROMS) > > > > 1 2 3 4 5 6 7 > ---------------------------------------------------------------------------------------- > 1 0.00000 > 2 1.57119 0.00000 > 3 1.57128 2.22215 0.00000 > 4 1.57126 3.14246 2.22202 0.00000 > 5 1.57130 2.22205 3.14258 2.22218 0.00000 > 6 1.57129 2.22202 2.22193 2.22219 2.22230 0.00000 > 7 1.57127 2.22217 2.22200 2.22198 2.22230 3.14256 0.00000 > > > > COMPUTATION TIME 0.481 SECONDS >From apisan@redvax1.dgsca.unam.mx Fri Jul 8 04:21:40 1994 >Received: from comsun.rz.uni-regensburg.de by rchsg8.chemie.uni-regensburg.de via SMTP (931110.SGI/URRZ-Sub-1.5-irix) > (for ferenc) id AA07247; Fri, 8 Jul 94 04:21:40 +0200 >Received: from redvax1.dgsca.unam.mx by comsun.rz.uni-regensburg.de with SMTP id AA15961 > (5.65c/IDA-1.4.4 for ); Fri, 8 Jul 1994 04:23:37 +0200 >Received: from standard-input > by redvax1.dgsca.unam.mx; Thu, 7 Jul 94 20:16:57 CST >Sender: apisan@redvax1.dgsca.unam.mx >Date: Thu, 7 Jul 1994 20:15:55 -0600 (CST) >From: Pisanty Baruch Alejandro-FQ >Subject: Re: CCL:semiemp. QC with d-orbitals >To: Ferenc Molnar >In-Reply-To: <9407071549.AA06707@rchsg8.chemie.uni-regensburg.de> >Message-Id: >Mime-Version: 1.0 >Content-Type: TEXT/PLAIN; charset=US-ASCII >Status: R > >Hi! > >Ask Carlo Mealli or Davide Proserpio. >They contribute to the list frequently so you can find them in the archives. > >Yours, >Alejandro > >. . . . . . . . . . . . . . . . . . . . . . . . . . >Dr. Alejandro Pisanty, Secretary of the Advisory Council on Computing, UNAM, >and Head of the Graduate Division, Faculty of Chemistry, UNAM >Universidad Nacional Autonoma de Mexico (UNAM) >Ciudad Universitaria >04510 Mexico DF >MEXICO > >Tel. (+52-5) 622 4181, 616 1649; Fax 550 0904, 616 2010 >. . . . . . . . . . . . . . . . . . . . . . . . . . > >From suter@physik.unizh.ch Fri Jul 8 10:00:17 1994 >Received: from comsun.rz.uni-regensburg.de by rchsg8.chemie.uni-regensburg.de via SMTP (931110.SGI/URRZ-Sub-1.5-irix) > (for ferenc) id AA07686; Fri, 8 Jul 94 10:00:17 +0200 >Received: from milliways.physik.unizh.ch by comsun.rz.uni-regensburg.de with SMTP id AA17561 > (5.65c/IDA-1.4.4 for ); Fri, 8 Jul 1994 10:01:57 +0200 >Received: by milliways.physik.unizh.ch (5.0cf2.19) id AA02022; Fri, 8 Jul 94 10:01:55 +0200 >From: Hans-Ueli Suter >Message-Id: <9407080801.AA02022@milliways.physik.unizh.ch> >Subject: semiemp. d-Orbitals >To: Ferenc.Molnar@chemie.uni-regensburg.de >Date: Fri, 8 Jul 1994 10:01:54 +0200 (MET DST) >X-Mailer: ELM [version 2.4 PL22] >Mime-Version: 1.0 >Content-Type: text/plain; charset=US-ASCII >Content-Transfer-Encoding: 7bit >Content-Length: 307 >Status: R > >Dear Mr. Molnar, > >there has been a paper of the group of Thiel about that >J.Comp.Chem. (1993), or ask Prof. Thiel directly >(institute of organic chemistry, university >of zurich, Winterthurerstr. 190, 8057 Zuerich). > > hope this helps , > Hans Ulrich Suter >From steinke@sc.ZIB-Berlin.DE Fri Jul 8 11:04:01 1994 >Received: from comsun.rz.uni-regensburg.de by rchsg8.chemie.uni-regensburg.de via SMTP (931110.SGI/URRZ-Sub-1.5-irix) > (for ferenc) id AA07737; Fri, 8 Jul 94 11:04:01 +0200 >Received: from sc.ZIB-Berlin.DE by comsun.rz.uni-regensburg.de with SMTP id AA18224 > (5.65c/IDA-1.4.4 for ); Fri, 8 Jul 1994 11:05:59 +0200 >Received: from ave.ZIB-Berlin.DE by sc.ZIB-Berlin.DE (4.1/SMI-4.0-sc/03.06.93) > id AA02509; Fri, 8 Jul 94 11:05:57 +0200 >Received: > by ave.ZIB-Berlin.DE (4.1/SMI-4.0/24.6.93) > id AA14913; Fri, 8 Jul 94 11:05:56 +0200 >From: steinke@sc.ZIB-Berlin.DE (Thomas Steinke) >Message-Id: <9407080905.AA14913@ave.ZIB-Berlin.DE> >Subject: CCL:semiemp. QC with d-orbitals (fwd) >To: Ferenc.Molnar@chemie.uni-regensburg.de >Date: Fri, 8 Jul 94 11:05:54 MET DST >X-Mailer: ELM [version 2.3 PL11] >Status: R > >Dear Ferenc, > >the latest version of Walther Thiels MNDO93 treats elements with d orbitals >(the d orbitals are explicitely included in the basis set!). > > >Best regards, > >Thomas Steinke > > >-- > > +-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-+ > | | > # Dr. Thomas Steinke ####### ### ###### # > | Computational Chemistry # # # # | > # # # # # # > | Konrad-Zuse-Zentrum fuer # # ###### | > # Informationstechnik Berlin # # # # # > | # # # # | > # ####### ### ###### # > | | > # Heilbronner Str. 10 Internet: Steinke@ZIB-Berlin.DE # > | D-10711 Berlin-Wilmersdorf phone: +49-30-89604-144 | > # FRG fax: +49-30-89604-125 # > | | > +-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-+ >From kcousins@wiley.csusb.edu Sat Jul 9 00:20:40 1994 >Received: from comsun.rz.uni-regensburg.de by rchsg8.chemie.uni-regensburg.de via SMTP (931110.SGI/URRZ-Sub-1.5-irix) > (for ferenc) id AA08248; Sat, 9 Jul 94 00:20:40 +0200 >Received: from wiley.csusb.edu ([139.182.2.2]) by comsun.rz.uni-regensburg.de with SMTP id AA24274 > (5.65c/IDA-1.4.4 for ); Sat, 9 Jul 1994 00:22:21 +0200 >Received: by wiley.csusb.edu (5.67a/1.34) > id AA29524; Fri, 8 Jul 1994 15:24:46 -0700 >From: kcousins@wiley.csusb.edu (Kimberley Cousins) >Message-Id: <199407082224.AA29524@wiley.csusb.edu> >Subject: D-orbitals and semi-empirical calcs >To: Ferenc.Molnar@chemie.uni-regensburg.de >Date: Fri, 8 Jul 1994 15:24:46 -0700 (PDT) >X-Mailer: ELM [version 2.4 PL22] >Content-Type: text >Content-Length: 293 >Status: R > >Hi. You might check the archives at osc-ccl. There was a discussion >about semi-empirical methods that use d-orbitals within the last six >months. The only thing I remember is that there is an mndo/d method under >development or recently available. >Kimberley Cousins >kcousins@wiley.csusb.edu > > Ferenc Molnar --------------------------------------------------------------------------- Institut fuer Physikalische und Theoretische Chemie - Lehrstuhl Prof. Dick - Tel.: (+49) 941 943-4466 /-4486 Universitaet Regensburg Fax.: (+49) 941 943-4488 Universitaetsstrasse 31 D-93053 Regensburg Deutschland / Germany --------------------------------------------------------------------------- EMail (SMTP): Ferenc.Molnar@chemie.uni-regensburg.de --------------------------------------------------------------------------- :-) I wish to have no connection with any ship that does not sail fast, for I intend to go in harm's way. -- John Paul Jones, USN 1747-1792 ;-) --------------------------------------------------------------------------- From weifan@gibbs.oit.unc.edu Mon Jul 11 10:52:25 1994 Received: from gibbs.oit.unc.edu for weifan@gibbs.oit.unc.edu by www.ccl.net (8.6.9/930601.1506) id KAA02128; Mon, 11 Jul 1994 10:25:11 -0400 Received: from localhost by gibbs.oit.unc.edu (8.6.4.3/10.1) id KAA08933; Mon, 11 Jul 1994 10:26:07 -0400 Date: Mon, 11 Jul 1994 10:26:04 -0400 (EDT) From: Weifan Zheng Sender: Weifan Zheng Reply-To: Weifan Zheng Subject: Seek Cooperation in Computer-aided Chemistry Software To: CHEMISTRY@ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Hi netters, My former academic advisor asked me to post this information, seeking cooperation in the Development of Computer Aided Chemistry Software. The Computer Aided Chemistry Research Center in Nankai University, P.R.China was founded in 1986, headed by Prof. S. Lin. Currently, there are 9 graduate students and 3 PhD students. Their major research expereience is in the development of different kinds of computer softwares such as Computer Aided Organic Synthesis Design, Computer Aided Interpretation of Spectroscopy, Molecular Graphics Programs ( 2D molecular editor and 3D molecular editors ), QSAR and most recently energy minimization and molecular dynamics programs. They are also trying to combine CAOS programs with Pharmacophor search and Docking search programs for a better function of today's Computer Aided Drug Design methods. If you (1) have a research project which needs some development of chemistry software, (2) or your company has any need to develop a software or some of the modules, it is a good chance to cooperate. If you are interested or need more information, please contact me at weifan@gibbs.oit.unc.edu Thank you for your attention! Weifan Zheng Lab for Molecular Modeling Division of Medicinal Chemistry School of Pharmacy UNC - Chapel Hill NC 27599, USA From jkl@ccl.net Mon Jul 11 11:52:25 1994 Received: from krakow.ccl.net for jkl@ccl.net by www.ccl.net (8.6.9/930601.1506) id LAA03438; Mon, 11 Jul 1994 11:34:40 -0400 From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.6.9/920428.1525) id LAA00880; Mon, 11 Jul 1994 11:34:39 -0400 Date: Mon, 11 Jul 1994 11:34:39 -0400 Message-Id: <199407111534.LAA00880@krakow.ccl.net> To: chemistry@ccl.net Subject: Rules of CCL change! Cc: jkl@ccl.net Dear Netters, I introduced a small change in the list rules: 4. Commercial Software Announcements ==================================== The phrase: "Commercial software reviews or evaluations conducted by people not associated with the software vendor/developer are also encouraged." is changed to: "Commercial software reviews or evaluations conducted or posted by people not associated with the software vendor/developer are also encouraged." The complete rules/info about CCL are available from CCL archives in "instructions" subdirectory. You can also get it by sending a message: HELP CHEMISTRY to MAILSERV@ccl.net Jan Labanowski Predsedatel' Listy po Vichislitelnoi khimii. jkl@ccl.net P.S. Please send the comments about CCL rules to me, not to the list. From DSMITH@uoft02.utoledo.edu Mon Jul 11 13:52:27 1994 Received: from uoft02.utoledo.edu for DSMITH@uoft02.utoledo.edu by www.ccl.net (8.6.9/930601.1506) id NAA04848; Mon, 11 Jul 1994 13:10:17 -0400 Received: from UOFT02.UTOLEDO.EDU by UOFT02.UTOLEDO.EDU (PMDF V4.3-7 #5345) id <01HEKXFWQCPW002IHX@UOFT02.UTOLEDO.EDU>; Mon, 11 Jul 1994 13:10:31 EST Date: Mon, 11 Jul 1994 13:10:31 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: REMINDER -ACS COMP Elections - Ballots due! To: chemistry@ccl.net, mmodinfo@uoft02.utoledo.edu, hyperchem@autodesk.com Message-id: <01HEKXFWQCPY002IHX@UOFT02.UTOLEDO.EDU> X-Envelope-to: chemistry@ccl.net X-VMS-To: CHEMISTRY, MMODINFO, HYPERCHEM MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT REMINDER - Ballots for the election of officers for the American Chemical Society Division of Computers in Chemistry are due by 1 August, 1994. Ballots were included in the COMP News, the division newsletter, on page 25. Please tear out or photocopy the form and vote! Ballots should be sent by mail or fax to: Dr. M. Katharine Holloway Mail Code 42-3 Merck Research Laboratories P. O. Box 4 West Point PA 19486 fax: (215) 652-6913 Thanks. Vote early but only once! Douglas A. Smith voice: (419)537-2116 Associate Professor fax: (419)537-4033 Department of Chemistry email: dsmith@uoft02.utoledo.edu and Center for Drug Design and Development and Chairman-elect ACS Division of Computers in Chemistry The University of Toledo Toledo, OH 43606-3390 From aditya!raman@uunet.uu.net Mon Jul 11 14:52:28 1994 Received: from relay3.UU.NET for aditya!raman@uunet.uu.net by www.ccl.net (8.6.9/930601.1506) id OAA06260; Mon, 11 Jul 1994 14:47:15 -0400 Received: from uucp7.UU.NET by relay3.UU.NET with SMTP (relay) id QQwycw01782; Mon, 11 Jul 1994 14:33:06 -0400 Received: from aditya.UUCP by uucp7.UU.NET with UUCP/RMAIL ; Mon, 11 Jul 1994 14:33:16 -0400 Received: by aditya (920330.SGI/911001.SGI) for uunet!ccl.net!CHEMISTRY id AA19072; Mon, 11 Jul 94 11:31:57 -0700 Date: Mon, 11 Jul 94 11:31:57 -0700 From: aditya!raman@uunet.uu.net (K. Ramnarayan) Message-Id: <9407111831.AA19072@aditya> To: uunet!ccl.net!CHEMISTRY@uunet.uu.net Subject: % Accessibility of residues in Proteins. Dear members of the network: Is there a routine (C or Fortran) to compute the % accessibility of individual amino acid in a protein >from the area of accessible surface of individual amino acids are known. Thanks for your help. ..raman%aditya@uunet.uu.net From mrigank@imtech.ernet.in Mon Jul 11 14:53:39 1994 Received: from sangam.ncst.ernet.in for mrigank@imtech.ernet.in by www.ccl.net (8.6.9/930601.1506) id OAA05874; Mon, 11 Jul 1994 14:20:14 -0400 Received: (from uucp@localhost) by sangam.ncst.ernet.in (8.6.8.1/8.6.6) with UUCP id XAA20079 for chemistry@ccl.net; Mon, 11 Jul 1994 23:50:29 +0530 Received: from imtech.UUCP by doe.ernet.in (4.1/SMI-4.1-MHS-7.0) id AA26306; Mon, 11 Jul 94 23:25:15+0530 Message-Id: <9407111755.AA26306@doe.ernet.in> Received: by imtech.ernet.in (DECUS UUCP w/Smail); Mon, 11 Jul 94 22:26:12 +0530 Date: Mon, 11 Jul 94 22:26:12 +0530 From: Mrigank To: chemistry@ccl.net Subject: heating the proteins and stability X-Vms-Mail-To: CHEM,MRIGANK Hi Has any one found any correlation between simulated heating of proteins and their relative stability. I mean the protein known to more heat stable are more stable [retains conformation] in simulation ? Is there any such correlation with any other class of molecules if not protiens? Mrigank ---- / Mrigank \/ Phone +91 172 45004 x216, +91 172 40957 \ \ Institute of Microbial /\ Email: mrigank@imtech.ernet.in / / Technology, Sector 39A \/ UUCP:...!uunet!sangam!vikram!imtech!mrigan \ \ Chandigarh 160 014 India. /\ Fax +91 172 28032 or +91 172 40985 / \/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/\/ -- 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 toukie@zui.unizh.ch Mon Jul 11 16:52:31 1994 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.9/930601.1506) id QAA07944; Mon, 11 Jul 1994 16:32:46 -0400 From: Received: from rzurs7.unizh.ch by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA26919; Mon, 11 Jul 94 22:33:39 +0200 Received: by rzurs7.unizh.ch (AIX 3.2/UCB 5.64/4.03) id AA12809; Mon, 11 Jul 1994 22:33:38 +0200 Message-Id: <9407112033.AA12809@rzurs7.unizh.ch> Subject: MOPAC Calc'n of reactivity indices To: chemistry@ccl.net Date: Mon, 11 Jul 1994 22:33:38 +0100 (MEST) Cc: toukie@zui.unizh.ch X-Mailer: ELM [version 2.4 PL13] Content-Type: text Content-Length: 1213 Dear Colleagues; I would like to calculate some indices of reactivity for phenolic com- pounds: Sum of electrophilic superdelocalisabilities, Si(E) Sum of nucleophilic superdelocalisabilities, Si(N) pi-electron densities on oxygen, qo Sum of pi-electron charges, |Qi| I have a reference to the calculatio of these indices for phenol using a simple HMO method: Sum of Si(E) = 6.33502 Sum of Si(N) = 4.85500 qo = 1.94002 Sum of |Qi| = 0.21862 The software I have at my disposal is a DOS version of MOPAC 6.0 and a Windows version of HyperChem 3.0. I would like to know, firstly, if it is pos- sible to calculate the above indices using these programmes with AM1 or PM3 parameterisations. If it is indeed possible to do these calculations with these programmes, please give details how to do them. (The more explicit, the better.) Thanks to all responders in advance. Sincerely, S. Shapiro Institut fuer orale Mikrobiologie Zentrum fuer Zahn-, Mund- und Kieferheilkunde der Universitaet Zuerich Plattenstrasse 11 Postfach CH-8028 Zuerich, Switzerland Internet: toukie@zui.unizh.ch FAX-nr: ( ... +1) 261'56'83 From bishop@lisboa.ks.uiuc.edu Mon Jul 11 22:52:34 1994 Received: from lisboa.ks.uiuc.edu for bishop@lisboa.ks.uiuc.edu by www.ccl.net (8.6.9/930601.1506) id VAA11629; Mon, 11 Jul 1994 21:57:29 -0400 Received: from moskva by lisboa.ks.uiuc.edu (NX5.67d/NX3.0M) id AA06752; Mon, 11 Jul 94 20:58:54 -0500 From: Tom Connor Bishop Message-Id: <9407120158.AA06752@lisboa.ks.uiuc.edu> Received: by moskva.ks.uiuc.edu (NX5.67d/NX3.0X) id AA15172; Mon, 11 Jul 94 20:58:54 -0500 Date: Mon, 11 Jul 94 20:58:54 -0500 Received: by NeXT.Mailer (1.100) Received: by NeXT Mailer (1.100) To: chemistry@ccl.net Subject: MD params, Zinc fingers Reply-To: bishop@lisboa.ks.uiuc.edu dear netters, i'm looking for any references to work in which the atomic force field parameters for zinc finger structures were calculated. can anyone offer references? thanks tom --- Thomas Connor Bishop +------------------------------------------------- |Theoretical Biophysics bishop@ks.uiuc.edu |Beckman Institute Tel: (217)-244-1851 |University of Illinois fax: (217)-244-6078 |405 N Mathews, Urbana, IL61801 NeXTmail Ok +--------------------------------------------------