From schurko@CC.UManitoba.CA Wed Jul 28 17:47:17 1993 Date: Wed, 28 Jul 1993 22:47:17 -0500 (CDT) From: Robert Schurko Subject: Re: MNDO/AM1/PM3 parameters? To: d3f012@pellucidar.pnl.gov Message-Id: On Wed, 28 Jul 1993 d3f012@pellucidar.pnl.gov wrote: > > Have MNDO/AM1/PM3 paramters ever been developed for > Na, Mb, K, Ca, Rb, Sr, Cs,...etc? > > Mark Thompson > > You bet. GAUSSIAN 92 has parameters for all of the above (assuming you meant Mg rather than Mb). I believe they are MNDO/PM3 parameters, which can be used within the AM1 package however. Good luck, Rob ============================================================================= schurko@ccu.umanitoba.ca Robert Schurko Chemistry Department (204)-474-9335 University of Manitoba Winnipeg, MB, CANADA ============================================================================= From h.rzepa@ic.ac.uk Thu Jul 29 08:53:52 1993 Message-Id: <9307290756.AA06221@cscmgb.cc.ic.ac.uk> Date: Thu, 29 Jul 1993 08:53:52 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa) Subject: Re: MNDO/AM1/PM3 parameters? >You bet. GAUSSIAN 92 has parameters for all of the above (assuming you >meant Mg rather than Mb). I believe they are MNDO/PM3 parameters, which >can be used within the AM1 package however. > > Good luck, > Could we have more details. I am unaware of any PUBLISHED parameters for these elements. Unless they are published, people should BEWARE of using them and quoting them!! True, someone may have produced an "in house" set, but unless they are published, they SHOULD NOT BE USED by the community. Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 1.3.1, Tel:+44 71 225 8339, Fax:+44 71 589 3869. From h.rzepa@ic.ac.uk Thu Jul 29 08:48:45 1993 Message-Id: <9307290751.AA06122@cscmgb.cc.ic.ac.uk> Date: Thu, 29 Jul 1993 08:48:45 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa) Subject: Re: MNDO/AM1/PM3 parameters? >Have MNDO/AM1/PM3 paramters ever been developed for >Na, Mb, K, Ca, Rb, Sr, Cs,...etc? > >Mark Thompson There is a Russian paper on MNDO/Ca TI ***MNDO*** parameters for ***calcium*** AU Bliznyuk, A. A.; Voityuk, A. A. CS Inst. Bioorg. Khim. LO Novosibirsk, USSR SO Zh. Strukt. Khim., 29(5), 156-7 SC 65-3 (General Physical Chemistry) DT J CO ZSTKAI IS 0136-7463 PY 1988 LA Russ Hans Bock has reported Na and K for MNDO; AU Bock, Hans; Naether, Christian; Ruppert, Klaus CS Chem. Dep., Univ. Frankfurt LO Frankfurt/Main W-6000/50, Germany SO J. Chem. Soc., Chem. Commun., (10), 765-6 SC 29-2 (Organometallic and Organometalloidal Compounds) SX 22, 75 DT J CO JCCCAT IS 0022-4936 PY 1992 Recently, Li has been added to PM3 (I have no reference yet). If anyone is aware of any others, please post! Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 1.3.1, Tel:+44 71 225 8339, Fax:+44 71 589 3869. From UDIM018%FRORS31.BITNET@phem3.acs.ohio-state.edu Thu Jul 29 10:55:04 1993 Date: Thu, 29 Jul 1993 14:55:04 -0400 (EDT) From: UDIM018%FRORS31.BITNET@phem3.acs.ohio-state.edu Subject: Internet service To: chemistry@ccl.net Message-Id: <01H13Y0JF32E8WXJLC@phem3.acs.ohio-state.edu> E. M. EVLETH Dynamique des Interactions Moleculaires Universite Pierre et Marie Curie 4 Place Jussieu, Tour 22, Paris 75005 33-1-44-27-42-08 (work), 33 = France; 1 = Paris 33-1-45-48-67-20 (home) FAX 33-1-44-27-41-17 (lab);44-27-38-66(University) e-mail UDIM018 at FRORS31.BITNET Mr. Raman's information on congressional hearing on privatizing or whatever internet brings about the following question. I have had the recent occassion of logging on here from California and from here in the midwest. The transatlantic service is poor. Some of the problem is the problem locally and the otherwise I don't know. With the arrival of audio and visual internet possibilities rapid response becomes more important. How is the service in the USA? Are current users satisfied? How do others find international working conditions? If they are generally perceived as poor, how are they going to improve in the future and when in the future? If privatization is envisaged, how much will this cost on an hourly hookup bases if one were working normally (not large file transmissions)? The academic user community could not stand heavy fees, will they be sacrificed to commercial users? From o.casher@ic.ac.uk Thu Jul 29 10:16:16 1993 From: o.casher@ic.ac.uk Message-Id: <9307291405.AA04991@cscmgb.cc.ic.ac.uk> Subject: Explorer Chemistry at SIGGRAPH To: CHEMISTRY@ccl.net Date: Thu, 29 Jul 93 15:05:48 bst Aloha, Just to inform those of you who will be attending the SIGGRAPH conference next week, a number of Explorer modules that I built for chemistry visualization will be demonstrated at the NAG booth. The file formats that my modules handle include: *Gaussian *Mopac *Crystal(CSSR and Cambridge) *PDB Rendered geometries include: *Ball and Stick *Molecular Orbitals and densities for Gaussian and Mopac *Molecular ESP (issosurfaces, not points) again for Gaussian and Mopac *Protein Ribbons A couple of the modules will also generate molecular vibrations and reaction simulations from appropriate coordinate files. Feel free to contact me for further information. -- Omer Casher (P.G.) o.casher@ic.ac.uk Molecular Modelling Laboratory Or +44 071-589-5111 (x3988) (fibre optic chemistry) "For every fool there is an even Imperial College, London SW7 2AZ bigger fool that will worship him." From AHOLDER@VAX1.UMKC.EDU Thu Jul 29 04:11:30 1993 Date: Thu, 29 Jul 1993 09:11:30 -0500 (CDT) From: Andy Holder Subject: Semiempirical parameters for alkalai and alkalai earth elements To: CHEMISTRY@ccl.net Message-Id: <01H13Y01KRF6C545Y7@VAX1.UMKC.EDU> Netters, I'm not sure what you are referring to in Gaussian, but to my know- ledge no "official" Dewar group parameters have been published for these elements. I tried to do calcium for AM1 several years back and gave it up for a lost cause. The reasons are quite simple: the Dewar-style NDDO methods are valence-only approximations; both the alkalai and alkalai earth elements are highly ionic; if they give up their electrons to form an ionic bond (or are very far to the ionic side of the bonding continuim), they have no electrons in the valence shell; no valence-shell electrons=no wavefunction! There are "sparkles" in the programs that can approximate these species. Andy Holder =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER Assistant Professor of Computational/Organic Chemistry Department of Chemistry || BITNET Addr: AHOLDER@UMKCVAX1 University of Missouri - Kansas City || Internet Addr: aholder@vax1.umkc.edu Spencer Chemistry, Room 315 || Phone Number: (816) 235-2293 Kansas City, Missouri 64110 || FAX Number: (816) 235-1717 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From balbes@osiris.rti.org Thu Jul 29 08:48:28 1993 Date: Thu, 29 Jul 93 12:48:28 -0400 From: balbes@osiris.rti.org (Lisa Balbes) Message-Id: <9307291648.AA01569@osiris.rti.org> To: chemistry@ccl.net Subject: Solvation Methods - looking for recent articles Hi. I am looking for information on current methods of treating solvent in modelling studies. The most recent review I have been able to find is "Solvation Effects", Richards, King and Reynolds, Protein Engineering, _2(5)_, 319-327 (1989). Any points to more recent articles or reviews will be greatly appreciated. Responses (if any) will be summarized for the list. Thanks in advance, Lisa % This came directly from a computer and is not to be doubted or disbelieved. % Lisa Balbes Osiris Consultants balbes@osiris.rti.org 2229B Hedgerow Rd, Columbus, OH 43220 614-442-9850 FAX: 614-451-5860 From schurko@CC.UManitoba.CA Thu Jul 29 08:02:57 1993 Date: Thu, 29 Jul 1993 13:02:57 -0500 (CDT) From: Robert Schurko Subject: Re: MNDO/AM1/PM3 parameters? To: Henry Rzepa Message-Id: On Thu, 29 Jul 1993, Henry Rzepa wrote: > >You bet. GAUSSIAN 92 has parameters for all of the above (assuming you > >meant Mg rather than Mb). I believe they are MNDO/PM3 parameters, which > >can be used within the AM1 package however. > > > Could we have more details. I am unaware of any PUBLISHED parameters for these > elements. Unless they are published, people should BEWARE of using them and > quoting them!! True, someone may have produced an "in house" set, but > unless they are published, they SHOULD NOT BE USED by the community. All I was referring to is the fact that in one of the GAUSSIAN92 links, there are parameter sets which run as "sparkles"; that is, I believe that the valence shell has no electrons in it for some of these alkalis. I do not believe this is some sort of "in house" set as you call it, but it would require that you purchase G92 to apply these data. BTW, these are for PM3/MNDO calculations (but I believe GAUSSIAN actually can incorporate them in AM1 calculations). Rob ============================================================================= schurko@ccu.umanitoba.ca Robert Schurko Chemistry Department (204)-474-9335 University of Manitoba Winnipeg, MB, CANADA =============================================================================