From jmuilu@joyke7.joensuu.fi Thu Jun 9 01:24:31 1994 Received: from joyx.joensuu.fi for jmuilu@joyke7.joensuu.fi by www.ccl.net (8.6.4/930601.1506) id BAA21827; Thu, 9 Jun 1994 01:04:29 -0400 Received: by joyx.joensuu.fi (5.57/Ultrix3.0-C) id AA20928; Thu, 9 Jun 94 08:00:52 +0300 Received: by joyke7.joensuu.fi (NX5.67d/NeXT-2.0) id AA04587; Thu, 9 Jun 94 08:04:19 +0300 Date: Thu, 9 Jun 94 08:04:19 +0300 From: jmuilu@joyke7.joensuu.fi (Juha Muilu) Message-Id: <9406090504.AA04587@joyke7.joensuu.fi> Received: by NeXT.Mailer (1.100) Received: by NeXT Mailer (1.100) To: CHEMISTRY@ccl.net Subject: SUMMARY of the g92 test job nro 178. Dear All, Here is short summary of execution times of Gaussian92 test job number 178. Thanks for all DEC people who responded. If you want to add your favorite workstation to the list please send the essential information to me... Computer Proc MHz Nproc LP 178 G92 Version Mflops min -------------------------------------------------------------------- SGI Indigo R4000 50/100 1 16 111 RevC.3 SGI Indigo R4400 75/150 1 24 80 RevC.3 IBM RS6000 590 Power2 66 1 132 20 IBM RS6000 370 Power 62 1 26 57 IBM RS6000 550 Power 42 1 26 61 IBM RS6000 540 Power 30 1 19 83 IBM RS6000 32H Power 25 1 12 134 RevB DEC 3000 300 Alpha 150 1 144 DEC 3000 500X Alpha 200 1 59 DEC 3000 AXP 400/VMS Alpha 133 1 26 90 RevG.2 Cray X-MP EA/432 117 1 66 17 CRAY YMP EL 34 1 39 Convex C3840 37 1 39 Nproc) Number of processors used. LP ) Linpack DP (100x100). 178) Elapsed wall clock time in minutes. Should be close to CPU+system time. Number of basis functions: 300 SCF iterations: 8 Input stream: %mem=2000000 #P RHF/6-31G** scf=direct test pop=npa prop=fit Gaussian 92 Test Job 178: TATB rhf/6-31g**//hf/6-31g** Energy should be -1006.2213391 .... Terveisin, Juha Muilu Department of Chemistry,University of Joensuu,P.O. Box 111 80101 Joensuu,FINLAND Email:Juha.Muilu@joensuu.fi (NeXT mail ok) Phone:358-73-1513312,Fax:358-73-1513390 From PHTH1@cc.newcastle.edu.au Thu Jun 9 01:43:03 1994 Received: from BROLGA.NEWCASTLE.EDU.AU for PHTH1@cc.newcastle.edu.au by www.ccl.net (8.6.4/930601.1506) id AAA21721; Thu, 9 Jun 1994 00:30:51 -0400 Received: from cc.newcastle.edu.au by cc.newcastle.edu.au (PMDF V4.2-15 #6545) id <01HDC3QCWASW91W1SD@cc.newcastle.edu.au>; Thu, 9 Jun 1994 11:10:09 +1000 Date: Thu, 09 Jun 1994 10:59:53 +1000 From: Tony Dyson Subject: CCL: AM1 energies in Gaussian-92 To: chemistry@ccl.net Message-id: <01HDC454CKAC91W1SD@cc.newcastle.edu.au> MIME-version: 1.0 Content-transfer-encoding: 7BIT We are currently using the AM1 semi-empirical HF model in Gaussian 92 in order to study some systems that are too large for the ab initio methods. My query regards the total energy reported by Gaussian for the SCF procedure. To illustrate, I have performed an energy calculation for the acetylene molecule using both STO-3G and AM1. The STO-3G calculation yields this: SCF DONE: E(RHF) = -75.8541542129 A.U. AFTER 7 CYCLES CONVG = .7766D-08 -V/T = 2.0045 S**2 = .0000 KE= 7.551786283317D+01 PE=-2.270732528251D+02 EE= 5.080104338819D+01 while the AM1 calculation yields this: It= 1 PL= 6.73D-01 DiagD=T ESCF= 37.414799 Diff=-5.95D-01 RMSDP= 4.47D-01. It= 2 PL= 4.62D-02 DiagD=T ESCF= 25.087786 Diff=-1.23D+00 RMSDP= 1.18D-02. It= 3 PL= 1.68D-02 DiagD=F ESCF= 23.900704 Diff=-1.19D-01 RMSDP= 6.01D-03. It= 4 PL= 1.54D-03 DiagD=F ESCF= 23.677267 Diff=-2.23D-02 RMSDP= 3.66D-04. It= 5 PL= 6.06D-04 DiagD=F ESCF= 23.751946 Diff= 7.47D-03 RMSDP= 1.42D-04. It= 6 PL= 2.32D-04 DiagD=F ESCF= 23.751787 Diff=-1.60D-05 RMSDP= 9.29D-05. It= 7 PL= 1.44D-05 DiagD=F ESCF= 23.751739 Diff=-4.81D-06 RMSDP= 3.46D-06. It= 8 PL= 4.45D-06 DiagD=F ESCF= 23.751758 Diff= 1.90D-06 RMSDP= 1.17D-06. It= 9 PL= 1.66D-06 DiagD=F ESCF= 23.751758 Diff=-1.13D-09 RMSDP= 6.00D-07. Energy= .087287803312 NIter= 10. Dipole moment= .000000 .000000 .000000 The result E(RHF) = -75.85 au from the STO-3G calculation is the kind of thing I expect to get from the calculation. Where is its equivalent in the AM1 output file? Is it Energy = 0.087? If so, what units does this number have? And why is it a positive number? I'm sure this question has a very simple answer, but I've searched the G92 manual and can't find what it is. Our own in-house semi-empirical programs all give results in Hartree atomic units, and GAMESS gives its results in eV. Can anybody explain to me how to interpret these Gaussian results? Regards, Tony Dyson --------------------------------------------------------------------- Anthony J. Dyson _________ Theoretical Surface Physics Group _|__o__|_ University of Newcastle _|_(/)_|_ Australia d-b "I'd rather be flying!" Anonymous --------------------------------------------------------------------- From jmuilu@joyke7.joensuu.fi Thu Jun 9 03:24:32 1994 Received: from joyx.joensuu.fi for jmuilu@joyke7.joensuu.fi by www.ccl.net (8.6.4/930601.1506) id CAA23102; Thu, 9 Jun 1994 02:52:43 -0400 Received: by joyx.joensuu.fi (5.57/Ultrix3.0-C) id AA26529; Thu, 9 Jun 94 09:49:05 +0300 Received: by joyke7.joensuu.fi (NX5.67d/NeXT-2.0) id AA04641; Thu, 9 Jun 94 09:52:31 +0300 Date: Thu, 9 Jun 94 09:52:31 +0300 From: jmuilu@joyke7.joensuu.fi (Juha Muilu) Message-Id: <9406090652.AA04641@joyke7.joensuu.fi> Received: by NeXT.Mailer (1.100) Received: by NeXT Mailer (1.100) To: CHEMISTRY@ccl.net Subject: G92 test 178/ revised Sorry, There was some errors (of course) on tabulation. Here is the corrected version: Computer Proc MHz Nproc LP 178 G92 Version Mflops min -------------------------------------------------------------------- SGI Indigo R4000 50/100 1 16 111 RevC.3 SGI Indigo R4400 75/150 1 24 80 RevC.3 IBM RS6000 590 Power2 66 1 132 20 IBM RS6000 370 Power 62 1 26 57 IBM RS6000 550 Power 42 1 26 61 IBM RS6000 540 Power 30 1 19 83 IBM RS6000 32H Power 25 1 12 134 RevB DEC 3000 300 Alpha 150 1 144 DEC 3000 500X Alpha 200 1 59 DEC 3000 AXP 400/VMS Alpha 133 1 26 90 RevG.2 Cray X-MP EA/432 117 1 66 17 CRAY YMP EL 34 1 39 Convex C3840 37 1 39 Nproc) Number of processors used. LP ) Linpack DP (100x100). 178) Elapsed wall clock time in minutes. Should be close to CPU+system time. Number of basis functions: 300 SCF iterations: 8 Input stream: %mem=2000000 -- Juha Muilu Department of Chemistry,University of Joensuu,P.O. Box 111 80101 Joensuu,FINLAND Email:Juha.Muilu@joensuu.fi (NeXT mail ok) Phone:358-73-1513312,Fax:358-73-1513390 From tb@rose.mpch-mainz.mpg.de Thu Jun 9 04:24:43 1994 Received: from rose.mpch-mainz.mpg.de for tb@rose.mpch-mainz.mpg.de by www.ccl.net (8.6.4/930601.1506) id EAA23413; Thu, 9 Jun 1994 04:01:26 -0400 Received: by rose.mpch-mainz.mpg.de (920330.SGI/MPIP/markm(1.1-local)) id AA12394; Fri, 10 Jun 94 08:56:59 GMT Date: Fri, 10 Jun 94 08:56:59 GMT From: tb@rose.mpch-mainz.mpg.de (Tim Bast) Message-Id: <9406100856.AA12394@rose.mpch-mainz.mpg.de> To: chemistry@ccl.net Subject: AMBER4 output Dear Netters, having just received AMBER4 I was surprised that this version is not supporting binary output when writing coordinates and velocities onto the disk. Does anybody know how to get around this problem? Thanks for helping me! Tim ------------------------------ Tim Bast MPI for polymer research PO box 3148 55021 Mainz FRG phone : ++49 6131 379-260 e-mail: tb@rose.mpch-mainz.mpg.de ------------------------------ From lohl@obelix.uni-muenster.de Thu Jun 9 09:24:38 1994 Received: from obelix.uni-muenster.de for lohl@obelix.uni-muenster.de by www.ccl.net (8.6.4/930601.1506) id IAA25858; Thu, 9 Jun 1994 08:32:40 -0400 Received: from MARTINIQ.UNI-MUENSTER.DE by obelix.uni-muenster.de (AIX 3.2/UCB 5.64/4.03) id AA63235; Thu, 9 Jun 1994 14:32:33 +0200 Received: by martiniq.uni-muenster.de (AIX 3.2/UCB 5.64/4.03) id AA15868; Thu, 9 Jun 1994 14:32:35 +0200 From: lohl@uni-muenster.de Message-Id: <9406091232.AA15868@martiniq.uni-muenster.de> Subject: Literature concerning TS of radical reactions To: chemistry@ccl.net Date: Thu, 9 Jun 1994 14:32:34 +0200 (MES) X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit Content-Length: 1045 Dear list-members, For the explanation of experimental data I am interested in finding the transition states of radical addition or cyclisation reactions like for example a 6-exo-trig reaction. Is there anyone aware of recent ab-initio or better semi-empirical calculations which revealed the TS of any type of a radical addition or cyclisation? I would be pleased to receive any hints or comments. Please answer directly to me. If your replies are of greater interest I will sum them up for the list. Thank you very much. Thorsten Loehl -- |--------------------------------------------------------------------| |Thorsten Loehl Tel.:+49-251/83-3233 | |Inst. f. Organische Chemie Fax : -9772 | |Corrensstr. 40 Email:lohl@uni-muenster.de | |D-48149 Muenster | |Germany | |--------------------------------------------------------------------| From rbw@msc.edu Thu Jun 9 10:24:43 1994 Received: from noc.msc.edu for rbw@msc.edu by www.ccl.net (8.6.4/930601.1506) id KAA27092; Thu, 9 Jun 1994 10:14:37 -0400 Received: from uh.msc.edu by noc.msc.edu (5.65/MSC/v3.0.1(920324)) id AA29505; Thu, 9 Jun 94 09:14:23 -0500 Received: by uh.msc.edu (5.65/MSC/v3.1r(920220)) id AA22359; Thu, 9 Jun 94 09:12:44 -0500 Date: Thu, 9 Jun 94 09:12:44 -0500 From: rbw@msc.edu (Richard Walsh) Message-Id: <9406091412.AA22359@uh.msc.edu> To: CHEMISTRY@ccl.net, jmuilu@joyke7.joensuu.fi Subject: Re: CCL:SUMMARY of the g92 test job nro 178. Folks, Might as well include the data from CRAY's current vector processor offering. I ran the same case on the CRAY C90 a year ago ... perhaps a reposting is in order: Computer Proc MHz Nproc LP 178 G92 Version Mflops min -------------------------------------------------------------------- CRAY C90 8/256 ~250 1 4.25 RevC.3 CRAY C90 8/256(incore) ~250 1 1.50 RevC.3 If someone is interested I will run it again with revision G1 and the latest compiler. Richard Walsh Chemistry Application Support Minnesota Supercomputer Center From bruce@dggpi2.chem.purdue.edu Thu Jun 9 10:27:55 1994 Received: from mentor.cc.purdue.edu for bruce@dggpi2.chem.purdue.edu by www.ccl.net (8.6.4/930601.1506) id KAA26933; Thu, 9 Jun 1994 10:02:33 -0400 Received: from dggpi2.chem.purdue.edu by mentor.cc.purdue.edu (5.61/Purdue_CC) id AA03179; Thu, 9 Jun 94 09:02:32 -0500 Received: by dggpi2.chem.purdue.edu (931110.SGI.ANONFTP/931108.SGI.ANONFTP) for @mentor.cc.purdue.edu:CHEMISTRY@ccl.net id AA13814; Thu, 9 Jun 94 09:02:28 -0500 Date: Thu, 9 Jun 94 09:02:28 -0500 From: bruce@dggpi2.chem.purdue.edu (Bruce Luxon) Message-Id: <9406091402.AA13814@dggpi2.chem.purdue.edu> To: CHEMISTRY@ccl.net Subject: Systems We have a number of SGI machines. I find that I can almost always run fortran and C programs written for RS6K and Ulrix on my SGI's after a little bit of fiddling (sometimes none at all). My experience is that routines written for Sun boxes rarely run on my SGI's regardless of the amount of bashing I do to try and make them work. I have Irix 4.0.5H and make no claims as to being an expert with Unix, Makefiles or whatever though I am reasonably clever. My question is - Is my experience unusual and can it be fixed with something that I haven't figured out yet? We are beginning the process of acquiring several new machines and a purchasing guy is pushing Sun because they are apparently cheaper (good - fast - cheap: pick any two) than SGI. My admittedly limited experience makes me uncomfortable with going outside the SGI umbrella. I would very much appreciate anyone's insight into this matter. Is my ex- perience unusual or typical? Am I just missing a fix someplace or what? The thought of mixing in an uncompatible OS with what I've already got seems terrifying. Any help will be much appreciated. Thanx - Bruce ____________________________________________________________________________ | | | |"You can't always get what you want, | Dr. Bruce A. Luxon | | But if you try sometimes, | Chemistry Department | | You just might find | Purdue University | | You get what you need ..." | W. Lafayette, IN 47907 | | | (317)494-5289; Fax (317)494-0239 | | Mick Jagger | bruce@dggpi2.chem.purdue.edu | |______________________________________|___________________________________| From slee@theochem.UWaterloo.ca Thu Jun 9 11:25:19 1994 Received: from watserv1.uwaterloo.ca for slee@theochem.UWaterloo.ca by www.ccl.net (8.6.4/930601.1506) id LAA28204; Thu, 9 Jun 1994 11:15:38 -0400 Received: from theochem.uwaterloo.ca by watserv1.uwaterloo.ca with SMTP id ; Thu, 9 Jun 94 11:15:34 -0400 Received: by theochem.UWaterloo.ca (931110.SGI/930416.SGI) for @watserv1.uwaterloo.ca:chemistry@ccl.net id AA14496; Thu, 9 Jun 94 11:15:33 -0400 From: slee@theochem.UWaterloo.ca (Tom Slee) Message-Id: <9406091515.AA14496@theochem.UWaterloo.ca> Subject: EMail Address change To: chemistry@ccl.net Date: Thu, 9 Jun 1994 11:15:33 -0500 (EDT) X-Mailer: ELM [version 2.4 PL21] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 150 Dear CCL-ers, My email address has changed to slee@theochem.uwaterloo.ca. I no longer have any connection whatsoever to Hypercube, Inc. Tom Slee From news@nntp-server.caltech.edu Thu Jun 9 11:28:31 1994 Received: from piccolo.cco.caltech.edu for news@nntp-server.caltech.edu by www.ccl.net (8.6.4/930601.1506) id KAA27802; Thu, 9 Jun 1994 10:47:53 -0400 Received: from gap.cco.caltech.edu by piccolo.cco.caltech.edu with ESMTP (8.6.7/DEI:4.41) id HAA08641; Thu, 9 Jun 1994 07:47:51 -0700 Received: by gap.cco.caltech.edu (8.6.7/DEI:4.41) id HAA14203; Thu, 9 Jun 1994 07:47:50 -0700 To: mlist-chemistry@nntp-server.caltech.edu Path: nntp-server.caltech.edu!rpm From: rpm@bach.wag.caltech.edu (Richard P. Muller) Newsgroups: mlist.chemistry Subject: Where to find GAMESS (USA) ? Date: 9 Jun 94 07:47:49 Organization: Materials Simulations Center Lines: 16 Distribution: mlist Message-ID: NNTP-Posting-Host: bach.wag.caltech.edu I realize this is a FAQ, but I couldn't find the answer on the archives. Whom should I contact to obtain a copy of the USA version of GAMESS? Please respond directly to me to save bandwidth; I'll post the answer to the list. -- -Rick --------------------------------------------------------------------- Richard P. Muller rpm@wag.caltech.edu Beckman Institute 139-74 (818) 395-2722 Office California Institute of Technology (818) 568-9484 Home Pasadena, California 91125 (818) 585-0918 FAX From steve@chemiris.cc.binghamton.edu Thu Jun 9 12:24:38 1994 Received: from chemiris.cc.binghamton.edu for steve@chemiris.cc.binghamton.edu by www.ccl.net (8.6.4/930601.1506) id LAA28513; Thu, 9 Jun 1994 11:32:51 -0400 Received: by chemiris.cc.binghamton.edu (920330.SGI/920502.SGI) for chemistry@ccl.net id AA11036; Thu, 9 Jun 94 11:12:46 -0400 Date: Thu, 9 Jun 1994 11:02:53 -0400 (EDT) From: Steve Schafer Subject: Which ab initio program is better? To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I would like to do some ab initio calculations on a number of first row transition metal, ground state, radical complexes. I have access to gamess and gaussian92 and would like to know which program is better in this area. What are the limits on the number of heavy atoms for each program, and is documentation publicly availible in text or postscript? Any information or alternate suggestions would be of great help. Thanks in advance, Steven Schafer S.U.N.Y. Binghamton Chemistry Department Binghamton, New York From shenkin@still3.chem.columbia.edu Thu Jun 9 13:24:43 1994 Received: from still3.chem.columbia.edu for shenkin@still3.chem.columbia.edu by www.ccl.net (8.6.4/930601.1506) id NAA00494; Thu, 9 Jun 1994 13:15:29 -0400 Received: by still3.chem.columbia.edu (931110.SGI/930416.SGI.AUTO) for chemistry@ccl.net id AA19929; Thu, 9 Jun 94 12:31:49 -0400 Date: Thu, 9 Jun 94 12:31:49 -0400 From: shenkin@still3.chem.columbia.edu (Peter Shenkin) Message-Id: <9406091631.AA19929@still3.chem.columbia.edu> To: chemistry@ccl.net Subject: Conformational Search in BatchMin Cc: gf@chemie.uni-paderborn.de Several people have asked me for more details, so I thought it best to post to the list. We supply a number of conformational search methods -- systematic as well as Monte-Carlo -- and all can be set up from the MacroModel front end. With automatic setup, the program finds the variable torsions and ring opening/closure bonds, and configures the search. The user can then examine and modify the setup if desired. Things that can be altered include the following, but, to be honest, the automatic setup does a pretty good job on most of them: the list of torsions to be varied symmetry when discarding duplicates (e.g., rotating an unsubstituted phenyl ring 180 degrees, or reversing the ordering of the atoms in an n-alkane). which atoms to use when comparing structures energetic threshold above the lowest minimum found for discarding high-energy structures degree of geometric similarity required for two structures to be considered identical various minimization parameters to alter the extent of refinement during the search number of steps (starting geometries) for the search We find that usage-directed Monte Carlo search is best. In this method, structures previously found are used as starting conformations for Monte-Carlo moves, with a heavier weighting given to the LEAST frequently found structures. This increases the chances of finding new basins of attraction. Conformational search can be run in network-distributed fashion over a "farm" of (possibly heterogeneous) workstations. Search can also be run in the context of the GB/SA solvation model; the energetics then reflect relative conformational energies in the chosen solvent. In the latest release of the code, 4.5, which we've just started shipping, we supply some new facilities to help determine when a search is complete, and to initialize ("seed") a new search from the results of an old one, in case one suspects that the old search was not complete. The new facilities include periodic reports of how many times low-energy minima were found in the search so far. These reports can also be triggered on demand from a running process. The reports also include information on whether all structures found so far minimized to convergence, so that the user can determine whether a follow-up run to perform a more extensive minimization in warranted. Finally, the number of times each minimum was found is preserved in the output structure file. If a new conformational search is subsequently performed using the output of a previous run as a "seed", the energies and numbers of times found are used to initialize the usage- directed algorithm. Hope this helps, -P. ********** After the revolution, everyone will have a home page... ********** Peter S. Shenkin, Box 768 Havemeyer Hall, Dept. of Chemistry, Columbia Univ., New York, NY 10027; shenkin@still3.chem.columbia.edu; (212) 854-5143 ***** (... but the Internet will be too busy for anyone to access it.) ****** From grechtst@pepvax.pepperdine.edu Thu Jun 9 15:24:42 1994 Received: from pepvax.pepperdine.edu for grechtst@pepvax.pepperdine.edu by www.ccl.net (8.6.4/930601.1506) id PAA02567; Thu, 9 Jun 1994 15:19:48 -0400 Received: by pepvax.pepperdine.edu (5.65c/IDA-1.4.4/Pep-5.1) id AA20710 for chemistry@ccl.net; Thu, 9 Jun 1994 12:22:02 -0700 From: Gregory Rechtsteiner Message-Id: <199406091922.AA20710@pepvax.pepperdine.edu> Subject: A Request. To: chemistry@ccl.net Date: Thu, 9 Jun 94 12:22:02 PDT X-Mailer: ELM [version 2.3 PL11] Hello: I was reading a post (from somewhere) last week that dealt with somone mentioning chemistry and patent laws. As an undergraduate, I was wondering what opppurtunities there are for entering the field of law (or law school) with a chemical degree and background. Any and all suggestions and information would be greatly appreciated. Thank you. Gregory -- -------------------------------------------------------------------------------- Gregory A. Rechtsteiner Pepperdine University Research Assistant 24255 PCH # 572 Fax: 310.456.4314 (work) Malibu, CA. 90263 grechtst@pepvax.pepperdine.edu / grechtst@netcom.com -------------------------------------------------------------------------------- From CUNDARIT@MSUVX1.MEMPHIS.EDU Thu Jun 9 17:24:46 1994 Received: from msuvx1.memphis.edu for CUNDARIT@MSUVX1.MEMPHIS.EDU by www.ccl.net (8.6.4/930601.1506) id RAA04419; Thu, 9 Jun 1994 17:09:07 -0400 From: Received: from MSUVX1.MEMPHIS.EDU by MSUVX1.MEMPHIS.EDU (PMDF V4.3-8 #5958) id <01HDCDWMJHV2A3CR62@MSUVX1.MEMPHIS.EDU>; Thu, 09 Jun 1994 16:09:26 -0500 (CDT) Date: Thu, 09 Jun 1994 16:09:26 -0500 (CDT) Subject: Re: CCL:Which ab initio program is better? To: steve@chemiris.cc.binghamton.edu Cc: chemistry@ccl.net Message-id: <01HDCDWMJHUOA3CR62@MSUVX1.MEMPHIS.EDU> X-VMS-To: IN%"steve@chemiris.cc.binghamton.edu" X-VMS-Cc: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi, We have done quite well with GAMESS (Iowa State version) and transition metals, but that is not to say it is better than G92 (or GAMESS-UK or MOLPRO or...). That's an argument that would generate much more heat than light. After all, what does 'better' mean anyway? If you can do good science with a program that is better. I am almost certain the maximum number of atoms is 500. We have looked at very few radical TM complexes; they are notoriously difficult (first row metals will probably add to the complication). However, we have been able to achieve good results for TM complexes incorporat- ing metals from all three series and with MG elements from light to heavy using GAMESS-US. Some advantages (in our somewhat biased opinion and based on experience) of GAMESS-US for TM systems are as follows: 1) The ECPs of Stevens et al. are built in. These come 'out of the box' sufficiently flexible in the valence basis set for most purposes. Of course, the Hay-Wadt and most other ECP schemes can be read in to GAMESS and most other programs will allow the SBKJ ECPs to be read in. 2) Having open-shell and TMs (first-row to boot) is almost begging for poor convergence behavior, and this is a real problem that needs to be addressed before getting down to chemistry. The initial guess routine in GAMESS was written a few years ago and is a champ. Based on our experience, when it fails to give good convergence behavior it is usually due to a very poor initial guess geometry. I have not used any other software in years, but I would imagine that up to date convergence accelerators exist in other programs. 3) Runs on a bunch of parallel platforms! If you are fortunate enough to beg, borrow or steal time on a parallel supercomputer (preferably not the latter alternative!) and have a problem that uses parallel algorithms then you definitely want to explore this option. GAMESS-US is quite easy to install; as my students are fond of saying, it is so simple even Tom can do it! 4) It's free! Can't beat that wth a stick as we say in the South. You can get it from the Iowa State folks by e-mail. Tom ------------------------------------------------------------------------------ Thomas R. Cundari Asst. Professor of Chemistry Computational Inorganic Chemistry Lab University of Memphis Check out Univ. of Memphis Memphis, TN 38152 Chem Dept. on the World Wide Web phone: 901-678-2629 Organized by Prof. Henry Kurtz fax: 901-678-3447 Suggestions? kurtzh@msuvx1.memst.edu e-mail: cundarit@memstvx1.memst.edu http://www.memst.edu/chemistry/umchem.html ------------------------------------------------------------------------------- From xiang@auriga.rose.brandeis.edu Thu Jun 9 22:24:46 1994 Received: from auriga.rose.brandeis.edu for xiang@auriga.rose.brandeis.edu by www.ccl.net (8.6.4/930601.1506) id VAA06721; Thu, 9 Jun 1994 21:48:46 -0400 Received: by auriga.rose.brandeis.edu (5.57/Ultrix3.0-C) id AA09980; Thu, 9 Jun 94 21:51:01 -0400 Date: Thu, 9 Jun 94 21:51:01 -0400 From: xiang@auriga.rose.brandeis.edu (Xiaoou Xiang) Message-Id: <9406100151.AA09980@auriga.rose.brandeis.edu> To: chemistry@ccl.net Subject: Summary: Monte Carlo Dear Netters: I received many responses to my posting: ***************************************************************************** >I posted this question earlier: >>Could any of you tell me where to obtain Monte Carlo simulation programs for >>molecular mechanics calculations? >Let me be more specific. I want to use Monte Carlo method to sample the >conformational space of a small drug molecule to find the global and local >minima. The molecular mechanics programs I have are AMBER and CHARMM, none of >which came with Monte Carlo utility. ***************************************************************************** Here is a brief summary: 1. Most people recommended MacroModel for Monte Carlo search. 2. However, Mark Zottola, while commending MacroModel, finds the "polling" method of BioCAD/Catalyst (from MSI?) a more efficient search strategy. 3. "Monte Carlo Simulation for Liquids" by M. P. Allen and D. J. Tildesley, Oxford(1987) is the recommended book. 4. Contradicting info is passed to me about the availability of MC that go with CHARMM or AMBER. I'll let people in the know to clarify it. 5. Yvonne Martin recommends DGEOM from QCPE for conformational search. 6. Sybyl (Tripos) also does MC. Many thanks to all who replied. Phil Xiang Biophysics program Brandeis University