From arilahti@ra.abo.fi Mon Dec 9 09:52:08 1996 Received: from ra.abo.fi for arilahti@ra.abo.fi by www.ccl.net (8.8.3/950822.1) id JAA19120; Mon, 9 Dec 1996 09:30:47 -0500 (EST) Received: from aton.abo.fi (arilahti@aton.abo.fi [130.232.18.1]) by ra.abo.fi (8.8.3/8.8.3) with ESMTP id QAA24081 for ; Mon, 9 Dec 1996 16:30:45 +0200 (EET) From: Ari Lahti IFK Received: (from arilahti@localhost) by aton.abo.fi (8.8.3/8.8.3) id QAA14388 for chemistry@www.ccl.net; Mon, 9 Dec 1996 16:30:40 +0200 (EET) Message-Id: <199612091430.QAA14388@aton.abo.fi> Subject: Intramolecular Hydrogen Bond and AIM To: chemistry@www.ccl.net Date: Mon, 9 Dec 1996 16:30:38 +0200 (EET) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit Dear CCLers, I make calculations on a small molecule that has an imidazole ring and another ring formed by an intramolecular hydrogen bond. I would like to evaluate the strength of this intramolecular hydrogen bond, and I'm wondering if the AIM theory might be useful in this respect. The charge density at the critical point of a bond is supposed to correlate with the strength of the bond. Is this correlation linear in the sense that it lets one compare the strengths of intramolecular hydrogen bonds between related molecules? Would this linearity make possible the evaluation of the strength of an intramolecular hydrogen bond in absolute terms also, through comparison of the charge density at the critical point of the system under investigation to that of a known model system? I have made some preliminary calculations using the AIM card of Gaussian94. My calculations always end up with 'Hopf-Poincare condition not satisfied', possibly because the program cannot handle the ring structures of my molecule. The ring points are thus not given. However, the critical points of the covalent bonds and the intramolecular hydrogen bond are indicated. Are these results useful, or does the Hopf-Poincare error message mean that even data concerning these bond critical points are corrupted? regards --ari lahti ----------------------------------------------------------------------------- * Ari Lahti, M.D., M.Sc. phone: +358 2 2654951 * * Dept. of Phys. Chem. fax: +358 2 2654706 * * Abo Akademi University email: arilahti@abo.fi * * Porthansg. 3-5 * * FIN - 20500 Abo * * Finland * ----------------------------------------------------------------------------- From busse@chemie.fu-berlin.de Wed Dec 4 08:51:06 1996 Received: from mammoth.chemie.fu-berlin.de for busse@chemie.fu-berlin.de by www.ccl.net (8.8.3/950822.1) id IAA21064; Wed, 4 Dec 1996 08:02:01 -0500 (EST) Received: by mammoth.chemie.fu-berlin.de (1.39.111.2/16.2) id AA103964469; Wed, 4 Dec 1996 14:01:09 +0100 Date: Wed, 4 Dec 1996 14:01:09 +0100 (MET) From: Holger Busse To: molecular-dynamics-news@mailbase.ac.uk, spectroscopy-group@mailbase.ac.uk, CHEMISTRY@www.ccl.net Subject: "Hydrogen Transfer: Experiment and Theory" Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 Content-Transfer-Encoding: QUOTED-PRINTABLE Deutsche Bunsen-Gesellschaft f=FCr Physikalische Chemie International Discussion Meeting "Hydrogen Transfer: Experiment and Theory" Freie Universit=E4t Berlin, September 10 - 13.1997 Organizers: H.H.Limbach and J.Manz, Freie Universit=E4t Berlin Announcement This discussion meeting will deal with all experimental and theoretical aspects of hydrogen and proton transfer dynamics in molecules embedded in different phases. The meeting will be held at the Dahlem Campus of the Fachbereich Chemie of the Freie Universit=E4t Berlin. Hotel rooms are avail= abe at a price of 80 DM/night (single room) and 110 DM/night (double room) including breakfast. A moderate registration fee will be taken. Those wishing to contribute papers should submit a brief abstract of about 200 words before April 15, 1997 as a word for windows file, either per email or diskette. Acceptance will be confirmed by 15th May 1997 and will indicate whether the paper is accepted for oral presentation or for poster presentation. The proceedings of the meeting will be published as a special issue of the Berichte der Bunsengesellschaft f=FCr Physikalische Chemie. Fo= r inclusion in these proceedings authors should submit their manuscripts not later than the conference itself. All current information concerning this conference will be announced in the Internet under http://WWW.chemie.fu-berlin.de/~htrans Correspondence should be sent to: H.H.Limbach and J.Manz, Freie Universit=E4t Berlin, Fachbereich Chemie, Takustrasse 3, D-14195 Berlin, Germany, Tel.: +49-30-838-5375, Fax :+49-30-838-5310, EMail: selim@chemie.fu-berlin.de ---------------------------------------------------------------------------= - REGISTRATION FORM FOR ALL PARTICIPANTS INCLUDING INVITED SPEAKERS Please complete and return the following form to: selim@chemie.fu-berlin.de I would like to attend the International Discussion Meeting "Hydrogen Transfer: Experiment and Theory" Freie Universit=E4t Berlin, September 10 - 13. 1997 Name: First Name: Title: Affiliation/Address: I am interested in participation at the meeting: Yes I would like to reserve room at the Studenthotel: single room for 1 person/double room for 2 persons, nights from ??? to ??? I would like to receive further circulars: Yes I would like to make a contribution: poster/oral I have been already invited for a talk: title in preliminary programme is correct/not correct Title: Authors: Affiliation: Abstract: ---------------------------------------------------------------------------= - PRELIMINARY SCHEDULE (alphabetical order of speakers) Session A: Coherent vs. Incoherent Hydrogen Dynamics 1. J.Bargon, Bonn, NMR: Ortho- and parahydrogen induced nuclear spin polarization during transition metal catalyzed reactions 2. G.Buntkowsky, Berlin: Spin quantum fynamics of D2 in transition metal complexes 3. B.Chaudret, Toulouse, France: NMR studies of transition metal hydrides 4. J.P.Daudey, Toulouse, France: Ab initio studies of transition metal hydrides 5. J.Eckert, Los Alamos, USA: Inelastic neutron scattering of transition metal hydrides 6. O.Eisenstein, Montpellier, France: Ab initio studies of transition metal hydrides 7. R.R.Ernst/R.Meyer, Z=FCrich, Switzerland: NMR hydrides and carboxylic acids 8. J.M.Lluch, Barcelona, Spain: Quantum phenomena in transition-metal polyhydride and dihydrogem complexes. Session B: Thermally Activated Proton Transfer Across or Through a Barrier 1. J.Elguero, Madrid, Spain: Proton transfer and hydrogen bonding in solid pyrazoles 2. B.Nickel, G=F6ttingen: Anomaly of triplet energy transfer from 2-(2=92-hydroxyphenyl)-benzoxazole and similar compounds exhibiting a dual phosphorescence due to intramolecular proton transfer. 3. A.J.Horsewill, Nottingham, UK: The quantum dynamics of the hydrogen Bond. 4. S.Takeda, Osaka, Japan: Proton dynamics in interacting hydrogen bonds in crystals. 5. H.P.Trommsdorf, Grenoble, France: Proton dynamics in hydrogen bonded crystals: Studies by optical spectroscopy, NMR and neutron scattering. Session C: Proton Transfer in Excited States 1. A.Douhal, Toledo, Spain: The involvement of rotational processes in the intramolecular proton or H-atom transfer cycle 2. T.Els=E4sser, Berlin, Germany: Excited state proton transfer of aromatic molecules in liquids: Femtosecond reaction dynamics, vibrational coherence and energy redistribution. 3. N.Ernsting, Berlin, Germany: ZEKE Spectroscopy of an ESIPT System: The structure of the molecular radical cation and implications for femtosecond spectroscopy. 4. R.Knochenmuss, Z=FCrich, Switzerland: Mechanistic aspects of the naphthol-to-water excited state proton transfer reaction. 5. M.Quack/M.Suhm, Z=FCrich, Switzerland: Spectroscopy and quantum dynamics of proton transfer in hydrogen fluoride complexes and their isotopomers. 6. J.Waluk, Warsaw, Poland: Excited state Proton transfer in organic molecules. Session D: Proton Dynamics and Localization in Strong Hydrogen Bonds 1. I.Alkorta, Madrid, Spain: Ab initio studies of proton transfer in condensed phase 2. G.S.Denisov/N.S.Golubev, St.Petersburg, Russia, NMR, IR, UV studies of coupled low barrier hydrogen bonded systems 3. M.M.Kreevoy, Minneapolis, USA: The Hydrogenic Potential Function in Solid Sodium Hydrogen Bis(4-nitrophenoxide) Dihydrate. 4. Ch.Perrin, San Diego, USA: Symmetries of Hydrogen Bonds in Solution. 5. J.Sauer, Berlin, Germany: Proton transfer in adsorption complexes on acidic zeolite catalysts. Ab Initio Studies. 6. S.Scheiner, Carbondale, USA: Proton transfer in electronically excited states. 7. L.Sobczyk, Wroclaw, Poland: IR, UV and NMR manifestations of proton transfer equilibria in phenols - amine systems. Session E: Proton Transfer in Complex Systems: Liquids, Surfaces, Biomolecules etc. 1. J.Brickmann, Darmstadt, Germany: Proton Migration in Water 2. M.Edgar, Berlin, Germany: Br=F6nstedt centers in surfaces 3. W.Junge, Osnabr=FCck, Germany: Rotatory Catalysis by Proton-Translocating ATP-Synthase 4. R.Hemplemann, Saarbr=FCcken, Germany: Hydrogen Diffusion Mechanism in Proton Conducting Oxides by means of Quasielastic Neutron Scattering. 5. J.T.Hynes, Boulder, USA: proton dynamics in the liquid state 6. J.Klinman, Berkeley, USA: Hydrogen Transfer in Enzyme Reactions 7. K.D.Kreuer, Stuttgart, Germany: Proton transport in oxides and hydrooxides 8. M.Parrinello, Stuttgart, Germany: Ab-initio Simulation of Proton Transfer Processes. 9. R.L.Schowen, Lawrence, USA: The Contribution of Proton Bridges to the Catalytic Power of Enzymes. From ccl@www.ccl.net Wed Dec 4 11:51:07 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id LAA22240; Wed, 4 Dec 1996 11:13:38 -0500 (EST) Received: from mail-d.bcc.ac.uk for lutz@ri.ac.uk by bedrock.ccl.net (8.8.3/950822.1) id LAA04348; Wed, 4 Dec 1996 11:13:34 -0500 (EST) Received: from ri.ac.uk (actually davy.ri.ac.uk) by mail-d.bcc.ac.uk with SMTP (PP); Wed, 4 Dec 1996 16:10:28 +0000 Received: from faraday.ri.ac.uk by ri.ac.uk (5.x/SMI-SVR4) id AA13025; Wed, 4 Dec 1996 16:12:11 GMT From: lutz@ri.ac.uk (Dr Lutz Ackermann) Received: by faraday.ri.ac.uk (950413.SGI.8.6.12) id QAA11246; Wed, 4 Dec 1996 16:12:10 GMT Date: Wed, 4 Dec 1996 16:12:10 GMT Message-Id: <199612041612.QAA11246@faraday.ri.ac.uk> To: chemistry@ccl.net Subject: G94: UNITS in SCAN Hello CCL'ers Gaussian 94' s SCAN function causes me some headache. The way, units for the stepsize are interpreted seems to be rather unpredictable. For example, I ran two rather similar jobs (see below) in which g94 acts stunningly different: ************************************** job1.log **************************** Variables: zCe -0.162 0 0. R1 2.27 2 0.05 A1 142. 2 3. Scan the potential surface. Variable Value No. Steps Step-Size -------- ----------- --------- --------- 2 2.270000 2 0.0500 3 142.000000 2 3.0000 A total of 9 points will be computed. ... Scan completed. Summary of the potential surface scan: N R1 A1 HF ---- --------- --------- ----------- 1 2.2700 142.0000 -10610.64422 2 2.3200 142.0000 -10610.64868 3 2.3700 142.0000 -10610.64848 4 2.2700 145.0000 -10610.65709 5 2.3200 145.0000 -10610.66256 6 2.3700 145.0000 -10610.66329 7 2.2700 148.0000 -10610.64848 8 2.3200 148.0000 -10610.65383 9 2.3700 148.0000 -10610.65413 ---- --------- --------- ----------- ************************************** job1.log **************************** ************************************** job2.log **************************** Variables: zCe -0.162 0 0. R1 2.353 0 0.05 A1 144. 1 2. Scan the potential surface. Variable Value No. Steps Step-Size -------- ----------- --------- --------- 3 144.000000 1 114.5916 A total of 2 points will be computed. ... Scan completed. Summary of the potential surface scan: N A1 HF ---- --------- ----------- 1 144.0000 -10610.66100 2 258.5916 -10609.94079 ---- --------- ----------- ... ************************************** job2.log **************************** In the first case, both the initial value of the angle A1 as well as the step size are being interpreted in degree (which corresponds to the default, according to the manual). In the second case however, only the initial value of the angle A1 is treated as degrees whereas the stepsize is taken in radians (yielding nonsentic geometries, of course). Has anyone encountered simmilar erratic behaviour? Is ther a way to force G94 to interprete both the initial value and the step size consistently as degrees? Thanks a lot, Cheers, Lutz. <^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^> < Dr. Lutz Ackermann > < The Royal Institution of Great Britain > < Research Assistent > < Davy-Faraday Research Laboratory > < 21 Albemarle Street > < London W1X 4BS > < UK > < > < phone : +44-171-409 2992 ext 424 > < FAX : +44-171-629 3569 > < e-mail: lutz@ri.ac.uk > < http://www.ri.ac.uk/DFRL/L.Ackermann > vvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvv From jvprata@mail.telepac.pt Thu Dec 5 07:51:17 1996 Received: from tpone.telepac.pt for jvprata@mail.telepac.pt by www.ccl.net (8.8.3/950822.1) id GAA20569; Thu, 5 Dec 1996 06:52:13 -0500 (EST) From: Received: from mail.telepac.pt (netpac.telepac.pt [194.65.3.35]) by tpone.telepac.pt (8.6.12/1.0) with ESMTP id LAA15178 for ; Thu, 5 Dec 1996 11:51:35 GMT Received: from alv1_p1.telepac.pt (alv1_p1.telepac.pt [194.65.65.33]) by mail.telepac.pt (8.7.5/0.0) with SMTP id LAA19823 for ; Thu, 5 Dec 1996 11:51:29 GMT Date: Thu, 5 Dec 1996 11:51:29 GMT Message-Id: <1.5.4.16.19961205115436.2d075a7c@mail.telepac.pt> X-Sender: jvprata@mail.telepac.pt (Unverified) X-Mailer: Windows Eudora Light Version 1.5.4 (16) Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable To: chemistry@www.ccl.net Subject: CCL:radical cations (semiemp.) Dear CCLers, I am interested in the semiempirical calculation of some reaction paths (TS included) involving radical cations (8-25 heavy at.) in low-to-high dielectric medium as well as in gas phase. I would very much appreciate any help on how to choose the best way to do= that; please refer to the importance/possibility of using RHF or UHF combined with continuum solvation models (like COSMO). I will summarize the answers for the CCL. Thank you in advance=20 and best regards, Jose Prata ********************************* * Jose V.Prata * * Phd student * * * * Fac. Ci=EAncias e Tecnologia * * Universidade Nova de Lisboa * * Dept. Qu=EDmica * * Sec.Qu=EDmica Org=E2nica Aplicada * * * * jvprata@mail.telepac.pt * ********************************* From alper@moldyn.com Thu Dec 5 13:48:56 1996 Received: from photon.com for alper@moldyn.com by www.ccl.net (8.8.3/950822.1) id MAA22804; Thu, 5 Dec 1996 12:00:59 -0500 (EST) Received: from bart.moldyn.com ([172.16.2.14]) by gateway.photon.com with SMTP id <5898-2>; Thu, 5 Dec 1996 08:53:55 -0800 Received: by bart.moldyn.com (940816.SGI.8.6.9/940406.SGI.AUTO) id MAA23348; Thu, 5 Dec 1996 12:04:57 -0500 From: alper@moldyn.com (Howard Alper) Message-Id: <199612051704.MAA23348@bart.moldyn.com> Subject: Summary of responses to MTS and QM/MM question To: CHEMISTRY@www.ccl.net Date: Thu, 5 Dec 1996 09:04:54 -0800 Cc: alper@bart.moldyn.com (Howard Alper) Reply-To: alper@bart.moldyn.com X-Mailer: ELM [version 2.4 PL22] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi again, Several weeks ago I wrote ccl, asking about papers that combined the multiple time scale integrators with QM/MM forcefield approaches. My original query was: ______________________________________________________________________________ Hello, A few days ago I posted to the list concerning the use of the combined QM/MM forcefield (I will summarize in a few days). But for now I have another, related, question. I could have sworn that I came across an article in which the Car-Parinello QM/MM method was being combined with multiple time scale integrators (RESPA, I assume). Does anyone know the reference for this article? It should be relatively recent (1996, I think.) Thanks in advance for any help. Howard ______________________________________________________________________________ And now your responses: ______________________________________________________________________________ Steven Stuart: Dr. Alper, This may not be the article you meant, but here is an application of RESPA to Car-Parrinello. (The second one in particular) @article{ tp94, author = "M. E. Tuckerman and M. Parrinello", title = "Integrating the {C}ar-{P}arrinello equations. {I}. {B}asic integration techniques", journal = JCP, volume = "101", pages = "1302-1315", year = 1994} @article{ tp94b, author = "M. E. Tuckerman and M. Parrinello", title = "Integrating the {C}ar-{P}arrinello equations. {II}. {M}ultiple time scale techniques", journal = JCP, volume = "101", pages = "1316--1329", year = 1994} -Steve Stuart ______________________________________________________________________________ John Gunn: The only thing I can think of which fits the description is J. Chem Phys 101, 1316 (1994). For something more recent, you could have a look at J. Phys. Chem. 100, 12878 (1996). -John. ______________________________________________________________________________ Emilio Gallicchio: On Fri, 22 Nov 1996, Francisco Figueirido wrote: > Hi, Emilio. Howard Alper (an ex-postdoc in our group) sent this question to > the CCL list (are you subscribed?). I thought you might know the answer. > > > Hello, > > A few days ago I posted to the list concerning the use of the combined > QM/MM forcefield (I will summarize in a few days). But for now I have > another, related, question. > > I could have sworn that I came across an article in which the Car-Parinello > QM/MM method was being combined with multiple time scale integrators (RESPA, > I assume). Does anyone know the reference for this article? It should > be relatively recent (1996, I think.) Thanks in advance for any help. > > Howard > It could be this one AUTHOR(s): Tuckerman, Mark E. Parrinello, Michele TITLE(s): Integrating the Car-Parrinello equations. II. Multiple time scale techniques. In: The journal of chemical physics. JUL 15 1994 v 101 n 2 Page: 1316 SICI Code: 0021-9606(19940715)101:2L.1316:ICEI;1- or AUTHOR(s): Tuckerman, Mark E. Ungar, P. Jeffrey Klein, Michael L. TITLE(s): Ab Initio Molecular Dynamics Simulations. In: The journal of physical chemistry. AUG 01 1996 v 100 n 31 Page: 12878 SICI Code: 0022-3654(19960801)100:31L.2878:AIMD;1- I haven't red this papers but I do know that Mark Tuckerman is or was working on exactly the problem you were mentioning. Emilio Gallicchio Department of Chemistry Rutgers University ______________________________________________________________________________ Thank you one and all! Howard -- Dr. Howard Alper Moldyn Inc. 955 Massachusetts Avenue Fifth Floor Cambridge, MA 02139-3180 617-354-3124 x19 email: alper@moldyn.com - helping molecules find happiness for over a 10th of a century. From toukie@zui.unizh.ch Fri Dec 6 06:51:29 1996 Received: from zzmkgtw.zzmk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.8.3/950822.1) id GAA28028; Fri, 6 Dec 1996 06:14:27 -0500 (EST) Received: by zzmkgtw.zzmk.unizh.ch; (5.65v3.2/1.3/10May95) id AA00480; Fri, 6 Dec 1996 11:52:01 +0100 Message-Id: <1.5.4.32.19961205124001.006672d0@zui.unizh.ch> X-Sender: toukie@zui.unizh.ch (Unverified) X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 05 Dec 1996 13:40:01 +0100 To: chemistry@www.ccl.net From: "Hr. Dr. S. Shapiro" Subject: Seeking WebLab (View11 w32.exe) Dear Colleagues, I have been unsuccessful in downloading MSI's WebLab 1.1 (or higher?) from their WWW and FTP sites. If anyone has a copy of this pro- gramme (file name: View11 w32.exe) ini 32-bit form suitable for execution under Windows 95 a,d would be willing to send it to me as a BIG uuencoded files via the Internet, kindly contact me. Please do _not_ send it to me unsolicited; I have a pretty big Unix account, but not big enough to hold a half-dozen copies of View11 w32.exe. Thanks in advance to all responders. Sincerely, S. Shapiro ZH, CH toukie@zui.unizh.ch From ccl@www.ccl.net Fri Dec 6 22:51:37 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id WAA05103; Fri, 6 Dec 1996 22:36:20 -0500 (EST) Received: from uniwa.uwa.edu.au for mw@crystal.uwa.edu.au by bedrock.ccl.net (8.8.3/950822.1) id WAA10536; Fri, 6 Dec 1996 22:36:17 -0500 (EST) Received: from graf.crystal.uwa.edu.au (graf.crystal.uwa.edu.au [130.95.232.1]) by uniwa.uwa.edu.au (8.8.3/8.8.0) with SMTP id LAA25530 for ; Sat, 7 Dec 1996 11:36:15 +0800 Received: from pack.crystal.uwa.edu.au by graf.crystal.uwa.edu.au with SMTP (5.61+IDA+MU) id AA00124; Sat, 7 Dec 1996 13:57:15 +0800 From: mw@crystal.uwa.edu.au (Magda Wajrak) Message-Id: <9612070328.AA21467@pack.crystal.uwa.edu.au> Subject: Se polarization function! To: CHEMISTRY@ccl.net Date: Sat, 7 Dec 96 11:28:31 WST Mailer: Elm [revision: 70.85] Hello, Could someone please tell me the coefficient of an f-polarization function for Se atom, for a dz basis set. thank you. magda (mw@crystal.uwa.edu.au) From frits@chemde4.leidenuniv.nl Mon Dec 9 05:52:06 1996 Received: from rulway.leidenuniv.nl for frits@chemde4.leidenuniv.nl by www.ccl.net (8.8.3/950822.1) id FAA18222; Mon, 9 Dec 1996 05:27:43 -0500 (EST) Received: from chemde4.LeidenUniv.nl by rulway.leidenuniv.nl with SMTP id AA08661 (5.67b/IDA-1.5 for <@RULWAY.LEIDENUNIV.NL:chemistry@www.ccl.net>); Mon, 9 Dec 1996 11:27:22 +0100 Received: by chemde4.leidenuniv.nl (920330.SGI/920502.SGI) for @RULWAY.LEIDENUNIV.NL:berriz@chasma.harvard.edu id AA19142; Mon, 9 Dec 96 11:30:03 +0100 Date: Mon, 9 Dec 96 11:30:03 +0100 From: frits@chemde4.leidenuniv.nl (Frits Daalmans) Message-Id: <9612091030.AA19142@chemde4.leidenuniv.nl> To: berriz@chasma.harvard.edu (Gabriel Berriz) Subject: Re: CCL:ISO software for CPU allocation over networked workstations Cc: frits@chemde4.leidenuniv.nl, chemistry@www.ccl.net Maybe you should look at Monsanto NQS (Network Queueing System); we use it on a cluster of three IBM RS/6000's here and it works fine. It is also very "tunable". The program is available under GPL (GNU public license), it is available for many platforms (although I don't know whether it has been ported to Linux or MS-Windows yet) and this is the info I got from a GNU mirror site: ------------------------ Generic NQS is a network queuing system for spreading batch jobs across a network of machines. It is designed to be simple to install on a heterogeneous network of machines, and has optimizations for running on the high end, symmetric multiprocessing servers that are currently on the market. It inter-operates with other NQS systems, including Cray's NQE. generic-NQS is available via anonymous FTP from ftp.shef.ac.uk [143.167.1.11], in directory /pub/uni/projects/nqs/latest/. ------------------------ Apparently it now goes under the name of Sheffield or Generic NQS and is in current development (last version 3.50.2 is from 22 October) Good luck with it, Frits Frits Daalmans OIO Conformational Analysis Gorlaeus Laboratoria Leiden, The Netherlands E-mail: frits@chemde4.leidenuniv.nl Tel: [+31] (0)71-5274505 From jtgolab@amoco.com Mon Dec 9 11:52:12 1996 Received: from interlock.amoco.com for jtgolab@amoco.com by www.ccl.net (8.8.3/950822.1) id LAA21115; Mon, 9 Dec 1996 11:45:17 -0500 (EST) Received: by interlock.amoco.com id AA12210 (InterLock SMTP Gateway 3.0 for CHEMISTRY@www.ccl.net); Mon, 9 Dec 1996 10:45:15 -0600 Message-Id: <199612091645.AA12210@interlock.amoco.com> Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-3); Mon, 9 Dec 1996 10:45:15 -0600 Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-2); Mon, 9 Dec 1996 10:45:15 -0600 Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-1); Mon, 9 Dec 1996 10:45:15 -0600 From: jtgolab@amoco.com (Joe Golab) Date: Mon, 9 Dec 1996 10:49:57 -0600 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: CHEMISTRY@www.ccl.net Subject: Image Converting Program Cc: jtgolab@amoco.com Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii I am trying to locate a program that will convert a scanned image (bitmap) of a spectrum into a series of digitial (X,Y) points. Does anyone have or know of a program like this? If so, please contact me directly using the information below. -- :Joe jtgolab@amoco.com (630) 961-7878 +------------------------------------------------+ | First you forget names, then you forget faces, | | then you forget to pull your zipper up, | | then you forget to pull your zipper down. | | - Leo Rosenberg | +------------------------------------------------+ From bonvoisi@cemes.fr Mon Dec 9 11:57:50 1996 Received: from oceane.cict.fr for bonvoisi@cemes.fr by www.ccl.net (8.8.3/950822.1) id LAA20820; Mon, 9 Dec 1996 11:13:15 -0500 (EST) Received: from cemes.cemes.fr (cemes.cemes.fr [192.93.13.1]) by oceane.cict.fr (8.8.3/8.7.4) with ESMTP id RAA26695 for ; Mon, 9 Dec 1996 17:13:01 +0100 (MET) Received: by cemes.cemes.fr; Mon, 9 Dec 1996 17:12:35 +0100 (GMT+0100) From: bonvoisi@cemes.fr (Bonvoisin Jacques) Message-Id: <199612091612.RAA11777@cemes.cemes.fr> Subject: ZINDO from Insight To: chemistry@www.ccl.net Date: Mon, 9 Dec 1996 17:12:33 +0100 (GMT+0100) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear Netters, I would like to hear from people who use ZINDO from Insight (MSI)... I found this module rather easy to use on getting UV-Visible spectrum but the interpretation is not so simple... In particular, I would like to be able to assign the electronic transitions and I do not find any help on the manual... Will I find somebody to help me ? references or hints will be welcome... Thank you. -- +----------------------------------------------------------------+ | Dr. Jacques BONVOISIN | | CEMES Tel : (33) (0)5 62 25 78 52 | | 29 , rue Jeanne Marvig Fax : (33) (0)5 62 25 79 99 | | F-31055 Toulouse Cedex Email: bonvoisi@cemes.fr | +----------------------------------------------------------------+ From pugmire@bio.cornell.edu Mon Dec 9 12:52:18 1996 Received: from macro.bio.cornell.edu for pugmire@bio.cornell.edu by www.ccl.net (8.8.3/950822.1) id MAA21580; Mon, 9 Dec 1996 12:16:06 -0500 (EST) Received: from arginine.bio.cornell.edu by macro.bio.cornell.edu with SMTP id AA10316 (5.67b/IDA-1.5 for ); Mon, 9 Dec 1996 12:16:01 -0500 Received: by arginine.bio.cornell.edu; (5.65/1.1.8.2/25May95-1111AM) id AA07368; Mon, 9 Dec 1996 12:16:01 -0500 Date: Mon, 9 Dec 1996 12:16:01 -0500 From: Matthew Pugmire Message-Id: <9612091716.AA07368@arginine.bio.cornell.edu> To: chemistry@www.ccl.net Subject: Using XPLOR for moleucular dynamics I am trying to use XPLOR to run some molecular dynamics calculations on a protein and I am interested in using the method outlined by Guilbert et al (Computer Physics Communications 91, (1995) p. 263). This method is intended to allow for the simulation of large scale motions in macromolecules using the Path Exploration with Distance Constraints (PEDC) method. My question is if anyone knows if it is possible to add user-defined potential energy terms to the potential energy term in XPLOR? Is there another program that would be better suited to this method? thanks for any help matt pugmire pugmire@bio.cornell.edu From jstorer@dow.com Mon Dec 9 14:52:11 1996 Received: from na3.dow.com for jstorer@dow.com by www.ccl.net (8.8.3/950822.1) id OAA22780; Mon, 9 Dec 1996 14:45:37 -0500 (EST) Received: by na3.dow.com id AA23939 (InterLock SMTP Gateway 3.0 for chemistry@www.ccl.net); Mon, 9 Dec 1996 14:45:36 -0500 Message-Id: <199612091945.AA23939@na3.dow.com> Received: by na3.dow.com (Internal Mail Agent-1); Mon, 9 Dec 1996 14:45:36 -0500 From: "Storer, Joey" To: "'chemistry@www.ccl.net'" Subject: Symp. Kinetics and Dynamics - 1997 Date: Mon, 9 Dec 1996 13:45:27 -0600 X-Mailer: Microsoft Exchange Server Internet Mail Connector Version 4.0.994.63 Encoding: 40 TEXT Symposium Announcement and Call for Papers 1997 Computational Chemical Kinetics and Reaction Dynamics American Chemical Society 29th Central Regional Meeting May 27-30, 1997 Midland, Michigan This symposium will focus on examples where theoretical methods are used to solve issues of mechanism and to unravel interesting kinetic and dynamic properties of chemical reactions. Analysis of the accuracy and insights available from new theoretical approaches will be encouraged. The symposium is open to a broad range of theories from accurate quantum methods to the ever successful Transition State Theory. Distinguished speakers include: K.N. Houk W.L. Hase G.A. Petersson H.B. Schlegel T. Truong Abstracts may be forwarded by e-mail to the organizer and are due by early January, 1997. Organizer of the symposium: Joey W. Storer (jstorer@dow.com) The Dow Chemical Company Computing, Modeling & Information Sciences 1776 Building Midland, MI 48674 517-636-7883 FAX: 517-636-5406