From Steven.Creve@chem.kuleuven.ac.be Wed Jan 15 05:16:30 1997 Received: from hartree.quantchem.kuleuven.ac.be for Steven.Creve@chem.kuleuven.ac.be by www.ccl.net (8.8.3/950822.1) id EAA22300; Wed, 15 Jan 1997 04:22:53 -0500 (EST) Received: from localhost by hartree.quantchem.kuleuven.ac.be with SMTP id AA19478 (5.67c/IDA-1.5 for ); Wed, 15 Jan 1997 10:30:37 +0100 Date: Wed, 15 Jan 1997 10:30:37 +0100 (NFT) From: Steven Creve To: Computational Chemistry List Subject: CCL:G:xvibs Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, is there anyone out there who knows where to find the SOURCE CODE of xvibs? xvibs is not working correctly with G94 outputs... Steven -------------------------------------------------------------------------- Steven Creve steven.creve@chem.kuleuven.ac.be Labo Quantumchemie Celestijnenlaan 200F 3001-HEVERLEE tel: (32) (16) 32 73 93 BELGIUM fax: (32) (16) 32 79 92 From Keith.Refson@earth.ox.ac.uk Wed Jan 15 08:16:33 1997 Received: from earth.ox.ac.uk for Keith.Refson@earth.ox.ac.uk by www.ccl.net (8.8.3/950822.1) id HAA22788; Wed, 15 Jan 1997 07:24:22 -0500 (EST) Received: from metropolis.earth.ox.ac.uk by earth.ox.ac.uk; Wed, 15 Jan 1997 12:23:54 GMT Date: Wed, 15 Jan 1997 12:23:53 GMT Message-Id: <7791.199701151223@metropolis.earth.ox.ac.uk> From: Keith Refson To: chemistry@www.ccl.net Subject: Experimental water Dissociation Energies Mime-Version: 1.0 (generated by tm-edit 7.92) Content-Type: text/plain; charset=US-ASCII Can anyone on the list point me in the direction of references for some experimental gas-phase dissociation energies. I need particularly the reactions: H2O -> OH- + H+ 2H2O -> OH- + H3O H3O+ -> H+ + H2O Keith Refson -- ------------------------------------------------------------------------------ | Email : keith@earth.ox.ac.uk | Dr Keith Refson, Dept of Earth Sciences| | TEL(FAX): +44 1865 272026 (272072)| Parks Road, Oxford OX1 3PR, UK | ------------------------------------------------------------------------------ From support@mathtrek.com Wed Jan 15 11:16:35 1997 Received: from granite.sentex.net for support@mathtrek.com by www.ccl.net (8.8.3/950822.1) id KAA23631; Wed, 15 Jan 1997 10:18:22 -0500 (EST) Received: from p9.silicon.sentex.ca (p25.lithium.sentex.ca [199.212.135.105]) by granite.sentex.net (8.8.4/8.6.9) with SMTP id KAA02371; Wed, 15 Jan 1997 10:23:02 -0500 (EST) Message-Id: <199701151523.KAA02371@granite.sentex.net> X-Sender: mathtrek@mathtrek.com X-Mailer: Windows Eudora Pro Version 2.1.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 15 Jan 1997 10:15:44 -0500 To: Keith Refson , chemistry@www.ccl.net From: "William R. Smith" Subject: Re: CCL:Experimental water Dissociation Energies At 12:23 PM 1/15/97 GMT, Keith Refson wrote: >Can anyone on the list point me in the direction of references for >some experimental gas-phase dissociation energies. I need >particularly the reactions: > > H2O -> OH- + H+ >2H2O -> OH- + H3O > H3O+ -> H+ + H2O > The JANAF Tables contain all kinds of (evaluated) thermochemical data for all the above species (I assume that's a typo in the 2nd reaction), and hence the reactions. If you need some numbers, I can send them. What would you like to know? Best regards, W. R. Smith ********************************************************************* W. R. Smith, PhD, P. Eng. Mathtrek Systems Senior Scientist 3-304 Stone Road West, Suite 165 EMail: support@mathtrek.com Guelph, Ontario CANADA N1G 4W4 Tel:519-763-1356, FAX:519-763-4525 http://www.mathtrek.com ********************************************************************* From berriz@chasma.harvard.edu Wed Jan 15 12:16:40 1997 Received: from chasma.harvard.edu for berriz@chasma.harvard.edu by www.ccl.net (8.8.3/950822.1) id LAA24000; Wed, 15 Jan 1997 11:21:27 -0500 (EST) Received: by chasma.harvard.edu (AIX 3.2/UCB 5.64/4.03) id AA21210; Wed, 15 Jan 1997 11:21:54 -0500 Date: Wed, 15 Jan 1997 11:21:54 -0500 From: berriz@chasma.harvard.edu (Gabriel Berriz) Message-Id: <9701151621.AA21210@chasma.harvard.edu> To: chemistry@www.ccl.net Subject: ISO reviews on LANGEVIN-based protein simulation Dear netters: I am interested in review works covering the use of the Langevin formalism in the simulation of proteins (or polymers in general). I would be very greatful for your pointers to the literature. I will summarize your responses. Thank you very much in advance, Gabriel Berriz berriz@chasma.harvard.edu Dept. of Chemistry and Chemical Biology Harvard University From toukie@zui.unizh.ch Tue Jan 14 02:16:17 1997 Received: from zzmkgtw.zzmk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.8.3/950822.1) id CAA13180; Tue, 14 Jan 1997 02:10:02 -0500 (EST) Received: by zzmkgtw.zzmk.unizh.ch; (5.65v3.2/1.3/10May95) id AA02909; Tue, 14 Jan 1997 08:15:17 +0100 Message-Id: <1.5.4.32.19970114071136.00668208@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: Tue, 14 Jan 1997 08:11:36 +0100 To: chemistry@www.ccl.net From: "Hr. Dr. S. Shapiro" Subject: Problem running MOPAC 6.0 for DOS Cc: toukie@zui.unizh.ch Dear Colleagues; I have a problem running a DOS version of MOPAC 6.0 under Windows 95 and perhaps someone reading this list who is knowledgeable about the ins and outs of Windows 95 can help me. When I try to run MOPAC 6.0 for DOS in a Pentium-200 MHz PC fitted with 32 MB of RAM and Windows 95 as the OS, I get the following message: STARTING MOPAC6 CALCULATION (386/387 486-VERSION) DATA FILE 2c4to.DAT WITH MOPAC6PC EXECUTABLE 60 HEAVY ATOMS, 60 LIGHT ATOMS DPMI: Not enough memory (0x02200000 bytes). Volume in drive C is WINDOWS95 Volume Serial Number is 2132-7D3C Directory of C:\chemstry\mopac6 2C4TO DAT 3,336 12-18-96 10:00p 2C4TO.DAT 1 file(s) 3,336 bytes 0 dir(s) 1,807,548,416 bytes free CALCULATION 2c4to FINISHED C:\chemstry\mopac6> I suspect that the error lies somewhere in the config.dos file. The config.dos file in the above PC is: FILES = 50 BUFFERS = 10,0 LASTDRIVE = H BREAK = ON FCBS = 1,0 STACKS = 9,256 SWITCHES = /f SHELL = C:\DOS\COMMAND.COM C:\DOS\ /E:1024 /P COUNTRY = 041,437,C:\DOS\COUNTRY.SYS DOS = UMB,HIGH DEVICE = C:\DOS\HIMEM.SYS DEVICE = C:\DOS\EMM386.EXE NOEMS rem DEVICEHIGH = C:\DOS\ANSI.SYS DEVICEHIGH = C:\TEAC\TEAC_CDI.SYS /D:TEAC-CDI DEVICEHIGH = C:\CTCM\CTCM.EXE DEVICEHIGH = C:\MOUSE\CLOAKING.EXE In contrast, MOPAC 6.0 runs in a DOS box in a different PC, a Pentium-90 with 80 MB of RAM also fitted with Windows 95 as its OS; that PC has the following config.dos file: DEVICE=C:\DOS\SETVER.EXE DEVICE=C:\DOS\HIMEM.SYS DOS=HIGH FILES=40 LASTDRIVE=Z BUFFERS=40,0 SHELL=C:\DOS\COMMAND.COM /P /E:1024 DEVICE=C:\WINDOWS\IFSHLP.SYS STACKS=9,256 DEVICE=C:\DOS\DISPLAY.SYS CON=(EGA,850,1) COUNTRY=041,850,C:\DOS\COUNTRY.SYS DEVICE=C:\VIBRA16\DRV\VIBRA16.SYS /UNIT=0 /BLASTER=A:220 I:10 D:1 H:6 DEVICE=C:\VIBRA16\DRV\CTMMSYS.SYS DEVICE=C:\scsi\ASPI4DOS.SYS DEVICE=C:\scsi\ASPICD.SYS /D:ASPICD0 DEVICE=C:\scsi\ASPIDISK.SYS /D Of course, the two config.dos files are different because they are in two different machines with two different sets of accessories, software, etc. However, am I correct that my inability to run the MOPAC 6.0 in a DOS box in the first machine is due to something about the config.dos file? Can anyone suggest a solution or workaround so that I might be able to finally run MOPAC 6.0 in a DOS box under Windows 95 in the first machine? Thanks in advance to all responders. Sincerely, S. Shapiro ZH toukie@zui.unizh.ch From raeker@saturn.kent.edu Wed Jan 15 16:19:56 1997 Received: from saturn.kent.edu for raeker@saturn.kent.edu by www.ccl.net (8.8.3/950822.1) id PAA26693; Wed, 15 Jan 1997 15:25:18 -0500 (EST) Received: by saturn.kent.edu (AIX 4.1/UCB 5.64/4.03) id AA19390; Wed, 15 Jan 1997 15:12:39 -0500 Date: Wed, 15 Jan 1997 15:12:39 -0500 (EST) From: "Todd J. Raeker" To: CCL Subject: CCL: References for Dewars SAM1 method. Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, I am trying to find references on Dewars latest semi-empirical method SAM1. A computer search came up with only two papers in Tetrahedron that only present results. There must be a paper somewhere describing the method and parameters. I know Semichem sells AMPAC that has SAM1 built in. Thanks for any pointers. Regards. Todd. Dr. Todd J. Raeker Department of Chemistry Theoretical Chemistry Group Kent State University raeker@saturn.kent.edu Kent, OH 44242-0001 http://www.saturn.kent.edu/Raeker Phone (216)-672-2986