From wong@chem.chemistry.uq.oz.au Wed Apr 26 00:00:39 1995 Received: from bunyip.cc.uq.oz.au for wong@chem.chemistry.uq.oz.au by www.ccl.net (8.6.10/930601.1506) id XAA17276; Tue, 25 Apr 1995 23:47:01 -0400 Received: from chem.chemistry.uq.oz.au by bunyip.cc.uq.oz.au with SMTP (PP); Wed, 26 Apr 1995 13:25:48 +1000 Received: by chem.chemistry.uq.oz.au (5.65/DEC-Ultrix/4.3) id AA17150; Wed, 26 Apr 1995 13:25:11 +1000 Message-Id: <9504260325.AA17150@chem.chemistry.uq.oz.au> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Sun, 26 Apr 1998 01:42:32 +0900 To: CHEMISTRY@ccl.net From: wong@chem.chemistry.uq.oz.au (Richard Wong) Subject: teaching material for computational chemistry Dear netters, I am looking for teaching material (lecture notes, tutorials, etc) in internet suitable for undergraduate courses in computational chemistry and molecular modeling. I will summarize the results. Thanks in advance. Cheers! Richard ++~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~++ || __ |\ Ming Wah (Richard) Wong || || / |_| \ ----------------------------------------------|| || .' \ Department of Chemistry || || / *\ The University of Queensland || || \ __ / Brisbane, Qld 4072, Australia || || \_.-' \_ / Fax: +61 7 365 4299 | Phone: +61 7 365 3829 || || v email address: wong@chem.chemistry.uq.oz.a || ++~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~++ From desmond@om3.ch.umist.ac.uk Wed Apr 26 06:45:44 1995 Received: from nessie.mcc.ac.uk for desmond@om3.ch.umist.ac.uk by www.ccl.net (8.6.10/930601.1506) id GAA21439; Wed, 26 Apr 1995 06:44:31 -0400 Received: from om3.ch.umist.ac.uk (actually trigger.ch.umist.ac.uk) by nessie.mcc.ac.uk with SMTP (PP); Wed, 26 Apr 1995 11:44:07 +0100 Received: by om3.ch.umist.ac.uk (940406.SGI/) for chemistry%ccl.net@nessie.mcc.ac.uk id AA01187; Wed, 26 Apr 95 11:57:55 +0100 Date: Wed, 26 Apr 1995 11:57:54 +0100 (BST) From: Simon Collins Subject: Charges/bond breaking summary To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Thanks to everyone who wrote in with their ideas on this subject. For all those who requested a summary of the information I received here it is .......... ------------------------------------------------------------------------- Dear Simon, you might do just the opposite of what you did: Start with the separated ions and approach them step by step, instead of breaking up the molecule. Of course, as you approach them, the charge will be redistributed at some point to give more or less the charge distribution of the molecule, but this is what you wanted to model, after all. BTW, there are two different ways to split up a molecule like HF homolytically. The molecule HF in its ground state has all its electrons paired, so it is a singlett. If you separate the two radicals by some distance (e.g. you break the bond), each of the two atoms gets one unpaired electron, and it has to be expected from Hund's rule that the triplett configuration has lower energy. So somewhere midway between the intact molecule and the separated radicals there must be point where the energies of the singlett and triplett state are degenerate in the approximation of Hartree-Fock theory. I don't know about HF, but it might well be that the system undergoes *two* rather than one transition if you move the ions towards each other: Ionic --> Triplett --> Singlett . One last word of caution: The transition point from Triplett to Singlett state is a configuration where there is a large coupling between the movements of the electrons and that of the nuclei (a small movement of the nuclei makes the electron configuration change *qualitatively* !). This means that at this point, one of the most fundamental approximations in electronic structure theory, the Born-Oppenheimer Separation obviously breaks down. It is anything but clear how such systems should be treated (Anybody out there on CCL has any experience in the field, perhaps ? ) Greetings from Zurich -Marcel Utz. ------------------------------------------------------------------------------ Marcel Utz phone: +41 1 632 5672 Institute of Polymers fax: +41 1 632 1096 ETH-Zurich CNB E 98.2 CH-8092 Zurich, Switzerland email: Marcel.Utz@ifp.mat.ethz.ch ------------------------------------------------------------------------------ ---------------------------------------------------------------------------- From bouyer@ext.jussieu.fr Wed Apr 26 11:47:25 1995 Date: Mon, 24 Apr 1995 18:47:13 +0100 From: Frederic BOUYER To: desmond@trigger.ch.umist.ac.uk Subject: Re: CCL:Charges/bond-breaking Dear Simon, If you are using HF(Hartree-Fock) or DFT methodology, I will recommend UHF calculations, since like H2 (see A. Szabo et N. S. Ostlund, Modern Quantum Chemistry, Introduction to Advanced Electronic Structure Theory, Mc Graw-Hill, New-York, 1989), one single electron is localized on each atom. A RHF calculation will produce an overestimated energy (beginning a given interatomic distance, not at the stable structure) since it will force the two electrons (for H2) to be in the same molecular orbital. I will recommend too to take into account the effect of the correlation: MP2 (or n) or CI (if you can) for Hartree-Fock; for DFT techniques, correlations are taken into account (even at VWN level of calculations), the best will be (I think) Becke+Lee-Yang-Parr (gradient correction methods). The aim is to take into account different possible states (the fact that one electron could be on one level of energy or one other, with the HF point of view) in the global wave function. Take the same procedure to calculate all your potential energy surfaces, so that all energies can be comparable, for calculating energy reactions, or energy barriers for the dissociations. That is all I can say, at the moment, roughly speaking. Tell me if I am wrong. I am very interested in sharing with you, if it is possible, all the replies you could receive. Thank you in advance. Regards, Frederic Bouyer ______________________________________________________________________________ Frederic BOUYER Laboratoire d'Electrochimie et de Chimie Analytique Equipe "Reactivite en Milieux Ioniques Liquides" (G. PICARD) ENSCP 11, rue Pierre et Marie Curie 75231 PARIS Cedex 05 FRANCE Tel : (33)-1-43-54-53-84 ou (33)-1-44-27-67-51 ou (33)-1-44-27-66-94 Fax : (33)-1-44-27-67-50 E-mail : bouyer@ext.jussieu.fr http://alcyone.enscp.jussieu.fr/ created, in progress, under construction ... http://alcyone.enscp.jussieu.fr/Pages/LECA/GP/frederic.html --------------------------------------------------------------------------- From woon@hecla.molres.org Wed Apr 26 11:47:31 1995 Date: Mon, 24 Apr 1995 10:50:54 -0700 From: David Woon The problem is that in the gas phase, HF will dissociate to H + F. Dissociation into H+ + F- costs E(IP of H) - E(EA) and amounts to several eV or more for most diatomics (IP=ionization potential; EA= electron affinity). The ions are only more stable relative to the the atoms in solution. You could try doing the dissociation with a solva- tion reaction field turned on (Gaussian lets you do this, for example), but I couldn't predict how reasonable this with be. I suspect getting the right charges will require explicit quantum mechanical treatment of the first solvation shell. You may find our recent work on the dissociation of alkali halides to be of interest [DE Woon & TH Dunning, Jr., JACS 117, 1090 (1995)]. David E. Woon | woon@hecla.molres.org Molecular Research Institute | or woon@purisima.molres.org 845 Page Mill Road | (415)424-9924 (voice) Palo Alto, CA 94304 | (415)424-9501 (fax) --------------------------------------------------------------------------- From Matthew.Harbowy@tjlus.sprint.com Wed Apr 26 11:47:37 1995 Date: Mon, 24 Apr 1995 12:39:00 -0400 From: Matthew.Harbowy@tjlus.sprint.com To: s.collins@umist.ac.uk Subject: bond breaking It is natural thit it will attempt to form the radical, because in the gas phase the hydrogen atom/radical is favored over the hydrogen ion. Use a bimolecular approach where the hydrogen transfers to water to matt harbowy chemist thomas j. lipton, inc. From Philippe.Hiberty@cth.u-psud.fr Wed Apr 26 11:47:58 1995 Date: Tue, 25 Apr 1995 14:25:25 +0100 From: Philippe Hiberty To: S.Collins@umist.ac.uk Dear Dr. Collins The way to study a heterolytic dissociation process is to use ab initio valence bond theory. You can define very clearly a specific valence bond structure, such as F-H+, and follow its energy along a reaction pathway (a dissociation in your case). For this to be meaningful, the valence bond method must use orbitals strictly localized on either fragments. You need also a VB method that optimizes the orbitals. An applicatory example of such a method is displayed in J. Chem. Phys. 101, 5969 (1994). In this case we have studied a homolytic dissociation but to study the heterolytic one would be just as simple. Now in the particular case of FH, you don't even need a VB program to calculate the F-H+ structure at any interatomic distances. You can use any standard ab initio methodto do that. Suffices to define a funny basis set for the departing hydrogen, i.e. a single orbital either extremely diffuse or extremely contracted (to my experience, this works well with a very diffuse basis function). This way no electron goes in such an orbital, and the wavefunction you calculate just corresponds to F-H+. By the way it is easy to check by looking at the occupied MO's that noone of them has any component on the departing hydrogen. Hoping these comments will be useful, Sincerely yours, P.C. Hiberty ---------------------------------------------------------------------------- From underhil@hp.rmc.ca Wed Apr 26 11:48:04 1995 Date: Tue, 25 Apr 1995 09:04:37 -0400 From: Ross Underhill To: Simon Collins Subject: Re: CCL:Charges/bond-breaking The simple answer to your question is unrestricted HF theory. The complicated answer is to do a lot of CI. The problem is that as you pull the atoms apart you go through a singlet to triplet transition. As the atoms separate further the spins on the atoms becom uncorrelated and you have basicly two singlets. The correct way to handle this is with configuration interaction since this would allow you to mix singlet and triplet states. You may well find that unrestricted HF will give you a reasonable approximation while always in the singlet state. Dr. Ross Underhill Royal Military College of Canada Kingston, Ontario (613) 541-6000 X6175 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Simon Collins - Dept. Chemistry, UMIST, Manchester. M60 1QD Tel: 061-236-3311 x4476 Fax: 061-236-7677 E-mail: desmond@trigger.ch.umist.ac.uk S.Collins@umist.ac.uk ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From dathe@silber.anch.tu-freiberg.de Wed Apr 26 08:00:45 1995 Received: from silber.anch.tu-freiberg.de for dathe@silber.anch.tu-freiberg.de by www.ccl.net (8.6.10/930601.1506) id HAA22355; Wed, 26 Apr 1995 07:55:38 -0400 Received: by silber.anch.tu-freiberg.de (AIX 3.2/UCB 5.64/4.03) id AA11599; Wed, 26 Apr 1995 13:57:18 +0200 From: dathe@silber.anch.tu-freiberg.de (DATHE +2272) Posted-Date: Wed, 26 Apr 1995 13:57:18 +0200 (DFT) Message-Id: <9504261157.AA11599@silber.anch.tu-freiberg.de> Subject: computation of pH values To: chemistry@ccl.net (chemistry list) Date: Wed, 26 Apr 1995 13:57:18 +0200 (DFT) Reply-To: dathe@silber.anch.tu-freiberg.de Organisation: TU Bergakademie Freiberg - Inst. f. Analyt. Chemie X-Mailer: ELM [version 2.4 PL23alpha2] Content-Type: text Content-Length: 616 Dear Netters, does anybody know a program by which we can calculate: - equibrilia concentrations of the components at specified pH and/or - the pH values of buffers >from known pKs values? PD programs prefered. Thanks in advance. If there the topic is interesting for others I will summarize it. M.Dathe -- Markus Dathe dathe@silber.anch.ba-freiberg.de TU Bergakademie Freiberg, Inst. f. Analyt. Ch.; Leipziger Str. 29 09596 Freiberg/Sa. Germany T: ++49/3731/39-2272 F: ++49/3731/39-3666 From underhil@hp.rmc.ca Wed Apr 26 12:00:48 1995 Received: from sv2.rmc.ca for underhil@hp.rmc.ca by www.ccl.net (8.6.10/930601.1506) id LAA27024; Wed, 26 Apr 1995 11:46:11 -0400 Received: from underhill.rmc.ca by sv2.rmc.ca with SMTP id AA04954 (5.67b/IDA-1.5 for ); Wed, 26 Apr 1995 11:45:02 -0400 Date: Wed, 26 Apr 1995 11:45:02 -0400 Message-Id: <199504261545.AA04954@sv2.rmc.ca> X-Sender: underhil@137.94.5.141 X-Mailer: Windows Eudora Version 1.4.3 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: underhil@hp.rmc.ca (Ross Underhill) Subject: MM benchmarks We occasionally see bench marks for ab initio programs. Does anyone have benchmarks for the various molecular mechanics programs out there running on different platforms. Would it be appropriate for people to suggest some problems for such benchmarking? Dr. Ross Underhill Royal Military College of Canada Kingston, Ontario (613) 541-6000 X6175 From lohrenz@zinc.chem.ucalgary.ca Wed Apr 26 12:05:17 1995 Received: from zinc.chem.ucalgary.ca for lohrenz@zinc.chem.ucalgary.ca by www.ccl.net (8.6.10/930601.1506) id LAA27154; Wed, 26 Apr 1995 11:54:40 -0400 Received: by zinc.chem.ucalgary.ca (AIX 3.2/UCB 5.64/4.03) id AA07976; Wed, 26 Apr 1995 09:46:06 -0600 From: lohrenz@zinc.chem.ucalgary.ca (John Lohrenz) Message-Id: <9504261546.AA07976@zinc.chem.ucalgary.ca> Subject: Functionals for DFT To: CHEMISTRY@ccl.net (Everyone CCL) Date: Wed, 26 Apr 1995 09:46:04 -0600 (MDT) Cc: lohrenz@zinc.chem.ucalgary.ca (John Lohrenz) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 1265 Hi everone, while browsing through the most recent summaries I noticed that someone stated that BLYP (in his eyes) is the best combination of functionals. I heard a lot of this kind of information. Other people favour the mixed HF-methods... There seems to be some confusion. I would like to hear, what experiences are there, concerning the quality of results calculated with different combinations of functionals. Has somebody systematically studied this? What about transition metal complexes? Quality of geometries? Relative energies? Transition states? Bond energies? I would like to summerize the responses. I think it should be of general interest to a least have an idea of the quality of the applied functional. I get the strange feeling that BLYP is becoming something like a standard just because it is stated so in the G92/DFT manual. John -- ========================================================================= Dr. John Lohrenz Dept. of Chemistry Phone: (403) 220 3232 University of Calgary FAX: (403) 289 9488 2500 University Drive, N.W. Calgary, Alberta, T2N 1N4 email: lohrenz@zinc.chem.ucalgary.ca Canada ========================================================================= From bouyer@ext.jussieu.fr Wed Apr 26 12:30:49 1995 Received: from shiva.jussieu.fr for bouyer@ext.jussieu.fr by www.ccl.net (8.6.10/930601.1506) id MAA27975; Wed, 26 Apr 1995 12:29:12 -0400 Received: from idf.ext.jussieu.fr (idf.ext.jussieu.fr [134.157.81.129]) by shiva.jussieu.fr (8.6.10/jtpda-5.1) with ESMTP id SAA08751 for ; Wed, 26 Apr 1995 18:29:10 +0200 Received: from [134.157.11.12] by idf.ext.jussieu.fr (8.6.10/jtpda-4.0) with SMTP; Wed, 26 Apr 1995 18:29:07 +0200 X-Sender: bouyer@idf.ext.jussieu.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Date: Wed, 26 Apr 1995 18:39:54 +0100 To: CHEMISTRY@ccl.net From: bouyer@ext.jussieu.fr (Frederic BOUYER) Subject: CCL: Gamess on SGI Dear CCL'ers, I have just received the Gamess program (only source codes) on my R4000 SGI (indigo). But the compilation does not work well since the following error appears: ... >/usr/lib/as1 -v -G 0 -p0 -mips2 -EB -g0 -O2 /tmp/ctmca06743 -o mthlib.o -t >/tmp/ctmsta06743 >as1: cpysqt_ cpyss_ cpytsq_ dgedi_ dgefa_ dgesl_ expnd_ gamgen_ >as1: Internal: mthlib.f, line 592: >=9D=9D=9D=B8=01=06}=F1=FDA=10=FA=7F=9D=9D=9DA=EE=F1=FDA|=01S=F1=FD=01=05=7F= =9D=9D=9DA@=F7:=DB@=D7=A58=C7|, line 268998368: >=10 ... and so far. The file mthlib.src seems to be responsible. If anybody could have a suggestion, please send me what to do. An other way could be to send me the mthlib.o object file. I could arrange an ftp account for that. Thank you in advance. =46rederic Bouyer Lab Electrochimie, ENSCP, Paris bouyer@ext.jussieu.fr http://alcyone.enscp.jussieu.fr/ From ross@cgl.ucsf.EDU Wed Apr 26 15:30:54 1995 Received: from socrates.ucsf.EDU for ross@cgl.ucsf.EDU by www.ccl.net (8.6.10/930601.1506) id PAA02014; Wed, 26 Apr 1995 15:22:03 -0400 From: Received: (from ross@localhost) by socrates.ucsf.EDU (8.6.12/GSC4.24) id MAA19792; Wed, 26 Apr 1995 12:22:01 -0700 Date: Wed, 26 Apr 1995 12:22:01 -0700 Message-Id: <199504261922.MAA19792@socrates.ucsf.EDU> To: underhil@hp.rmc.ca Subject: Re: CCL:MM benchmarks Cc: chemistry@ccl.net I have been 'publishing' my Amber benchmarks on CCL for several years now, and they can be found in the archives. Since the question has been raised, I append my current set of benchmarks-in-progress, which has been revised for the 4.1 release of Amber, notably Dave Case has contributed a protein setup. It needs still larger cases to provide meaningful results for the parallel versions. The 1st DNA water case shows the speedup of Amber 4.1 over 4.0 for solvated systems: on the HP, the time for 4.0 was ~190 seconds, while for 4.1 it is 124 seconds. I have been told that the Ewald option runs faster on other molecules; other than that its speed is mostly dependent on the presence or absence of a well-optimized Fourier library on each machine. I am definitely interested in other benchmarks, especially if I don't need to seek permission to use the structures. It seems appropriate now to have cases of, say, 25, 50 and 100K atoms. Bill Ross AMBER 4.1 BENCHMARKS CPU or wallclock times in seconds for the iterative (non-setup) parts of various 100-step runs. CPU times are used (Table 1) except for message- passing machines for which communication time contributes, in which case wallclock times are used (Table 2). Disclaimer: no attempt has been made to control conditions for all tests - numbers vary slightly from run to run, and results have been contributed by various people; vendor-run benchmarks are indicated by a '-' in the margin. dnawat*: 6 base pairs of DNA in water box (7682 atoms: 274 DNA, 10 ions, 2466 waters) dnavac*: 68 base pairs of DNA in vacuum (4282 atoms) prowat: plastocyanin in water box (11585 atoms: 1460 solute, 3375 waters) ***** Table 1: CPU times ***** Benchmark: dnawat1 dnawat2 dnawat3 dnawat4 dnavac dnavacG prowat Cutoff: 8A 9/12A 12A Ewald 10A 10A 12A date Cray C90 40 58 81 129 27 65 120 2/95 Fujitsu VP2200 38 52 79 157 23 61 123 4/95 SGI R8000_75 81 120 209 326 115 111 331 3/95 R8000_75.2 52 74 123 222 65 72 189 3/95 -R8000_75 80 119 207 323 115 112 327 3/95 -R8000_75.2 45 67 110 189 63 64 174 3/95 -R8000_75.4 27 38 61 121 34 37 95 3/95 -R8000_75.8 17 24 35 na 18 24 56 3/95 -R8000_75.12 15 20 27 na 14 20 42 3/95 -R8000_75.16 13 18 23 na 12 18 36 3/95 R4400_150 251 395 846 804 191 316 1234 3/95 R4000_50 383 611 1303 1343 316 567 1857 3/95 DEC axp_275 110 173 354 350 82 135 547 3/95 axp_150 230 353 723 660 177 273 1099 3/95 HP 735_100 124 198 416 484 105 177 628 3/95 Convex C3820 139 203 334 793 131 236 524 3/95 sparc2_40 1144 1741 3795 3559 1203 1485 5505 3/95 ***** Table 2: Wallclock times ***** (Message-passing parallel implementations) [to be tested] From shep@appsdiv.cray.com Wed Apr 26 16:15:52 1995 Received: from timbuk.cray.com for shep@appsdiv.cray.com by www.ccl.net (8.6.10/930601.1506) id QAA03109; Wed, 26 Apr 1995 16:01:15 -0400 Received: from ss1.cray.com (ss1.cray.com [128.162.171.15]) by timbuk.cray.com (8.6.9/CRI-fence-1.4) with SMTP id PAA20616 for ; Wed, 26 Apr 1995 15:01:16 -0500 Received: by ss1.cray.com (4.1/CRI-5.14) id AA04128; Wed, 26 Apr 95 15:01:15 CDT Date: Wed, 26 Apr 95 15:01:15 CDT From: shep@appsdiv.cray.com (Shepard Smithline) Message-Id: <9504262001.AA04128@ss1.cray.com> To: CHEMISTRY@ccl.net Subject: similarity Dear Netters, I have some questions for the similarity gurus out there. (i) What are the commonly used (public or commercial) similarity programs? (ii) What are their major features? For example: Do they allow a test structure to rotate or translate relative to a reference structure or can the internal geometry change? Do they perform any additional analyis once the indexes are computed? (iii) What sort of data do they use to compute the similarity? For example: Do they compute indexes based only on volume or shape? Do they use charges or other quantum mechanically derived data to compute an index? Please foward responses directly to me. I will summarize to the net. Thanks, Shep Smithline From stuart@wucmd.wustl.edu Wed Apr 26 18:00:53 1995 Received: from wugate.wustl.edu for stuart@wucmd.wustl.edu by www.ccl.net (8.6.10/930601.1506) id RAA05391; Wed, 26 Apr 1995 17:51:01 -0400 Received: from wucmd (wucmd.wustl.edu [128.252.137.1]) by wugate.wustl.edu (8.6.11/8.6.11) with SMTP id QAA09385 for <@wugate.wustl.edu:CHEMISTRY@ccl.net>; Wed, 26 Apr 1995 16:51:01 -0500 Received: by wucmd (931110.SGI/911001.SGI) for @wugate.wustl.edu:CHEMISTRY@ccl.net id AA15685; Wed, 26 Apr 95 15:03:00 -0500 Date: Wed, 26 Apr 1995 15:01:52 -0500 (CDT) From: Stuart Green Subject: Tripos User Group Meeting May 24-26 1995 To: CHEMISTRY@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII The 1995 Tripos User Group Meeting takes place May 24-26 at the Ritz Carlton in St. Louis, U.S.A. Details of the meeting including agenda, abstracts, and registration information can be found at http://wucmd.wustl.edu/tug95/meeting.html --- Stuart M. Green stuart@wucmd.wustl.edu Center for Molecular Design Campus Box 1099 Washington University Tel 314-935-4671 St. Louis, MO 63130-4899 Fax 314-935-4979 From rameshg@phar.umich.edu Wed Apr 26 18:15:53 1995 Received: from iris.phar.umich.edu for rameshg@phar.umich.edu by www.ccl.net (8.6.10/930601.1506) id SAA05744; Wed, 26 Apr 1995 18:12:30 -0400 Received: from iris.phar.umich.edu (iris.phar.umich.edu [35.211.128.3]) by iris.phar.umich.edu (8.6.12/8.6.12) with SMTP id SAA14613 for ; Wed, 26 Apr 1995 18:11:15 -0400 Date: Wed, 26 Apr 1995 18:11:14 -0400 (EDT) From: Ramesh Gopalaswamy To: chemistry@ccl.net Subject: MM parameters for Transition metals (fwd) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII From: John S. Tse Dear Netters, Can anyone direct me to recent references on the use of empirical force field on transition metal compounds, such as transition metal halides? Thank you John S. Tse From olson@bioorganic.ucsb.edu Wed Apr 26 18:30:53 1995 Received: from hub.ucsb.edu for olson@bioorganic.ucsb.edu by www.ccl.net (8.6.10/930601.1506) id SAA05591; Wed, 26 Apr 1995 18:01:22 -0400 Received: from bioorganic (bioorganic.ucsb.edu) by hub.ucsb.edu; id AA04311 sendmail 4.1/UCSB-2.1-sun Wed, 26 Apr 95 15:01:14 PDT for CHEMISTRY@ccl.net Received: by bioorganic (931110.SGI/930416.SGI) for @hub.ucsb.edu:CHEMISTRY@ccl.net id AA03307; Wed, 26 Apr 95 15:07:15 -0700 Date: Wed, 26 Apr 95 15:07:15 -0700 From: olson@bioorganic.mechanisms.ucsb.edu (Leif Olson) Message-Id: <9504262207.AA03307@bioorganic> To: CHEMISTRY@ccl.net Subject: CHARMM on R8000 Netters: Our group has encountered (fatal) problems with running CHARMM v21.3 on our new Silicon Graphics machine with the R8000 chip. The same program runs fine on SGIs with older chips, so we know that our copy of the program works OK. For various reasons, we want to stick with the older CHARMM version for a little longer, but we haven't had success in locating source code for v21.3 which we could compile on the new hardware. Can someone tell me either (1) how to fix the problem (the program won't do minimizations) or (2) where we can get source code for v21.3 ? Thanks! Leif Olson olson@bioorganic.ucsb.edu UC Santa Barbara Chemistry Dept.