From: Kay Johnny Steen To: HYPERCHEM Subject: integral storage Date: Thu, 26 Nov 1998 14:38:36 +0000 I have a problem by the storage space when doing abinitio calculation. The problem is that I don't know any way to divide the integral file(path) and send it to more than one disk. Can anybody help me ? (running HyperChem 5.1 proff. on DEC Alpha) From: Joel Polowin To: "Pate, Millard" Cc: hyperchem@hyper.com Subject: RE: Important Information for Hyperchem Users Date: Thu, 19 Nov 1998 15:42:18 -0500 Pate, Millard[SMTP:pate@hyper.com] wrote: > Very recently, one of our valued members of the HyperChem user group, > received an unsolicited e-mail message from Vrex Inc., advertising their > product as an add on to HyperChem. Apparently VRex has unilaterally > decided to use the e-mail addresses of participants in the user group by > scanning the messages in the publicly available Newsgroup archive on our > web site. I apologize for my imputation with regard to Hypercube's actions. I remain disgusted by VRex's practises. Joel Polowin jpolowin@idsdetection.com From: "Ed Bertaccini, MD" To: "alaa abdel-aziz" , Subject: Re: help Date: Wed, 18 Nov 1998 16:45:00 -0800 Dear Mr. Abdel-Aziz, Some useful references for molecular modeling are the following: 1. Molecular Modeling: Basic Principles and Applications, edited by Mannhold, Kubinyi and Timmerman, published by VCH Publishers (an excellent introductory book with a broad overview pertaining to both small and large molecules) 2. Molecular Modeling: Principles and Applications, Andrew R. Leach, published by Longman Publications (an excellent text more at the intermediate level with much greater detail regarding the specifics of theory and calculation). 3. Reviews in Computational Chemistry, volumes 1-13, edited by Boyd and Lipkowitz, published by VCH Publishers (extremely thorough discussions of all major topics related to molecular modeling. Each section is the equivalent of an extensive textbook chapter on a particular subject). I hope that this helps, -------signature file attached to all documents------- Ed Bertaccini, MD Assistant Professor of Anesthesia, Stanford University School of Medicine Staff Anesthesiologist and Intensivist, Palo Alto VA Health Care System VA office phone: 415-493-5000 ext. 65180 VA office fax: 415-852-3423 From: "Pate, Millard" To: Hyperchem List Server Subject: Re: Important Information for Hyperchem Users Date: Wed, 18 Nov 1998 17:51:44 -0500 Dear HyperChemists, Very recently, one of our valued members of the HyperChem user group, received an unsolicited e-mail message from Vrex Inc., advertising their product as an add on to HyperChem. Apparently VRex has unilaterally decided to use the e-mail addresses of participants in the user group by scanning the messages in the publicly available Newsgroup archive on our web site. Please be advised that Hypercube, Inc. has not released any confidential customer information such as the e-mail user group mailing list for any such unauthorized use. I am enclosing here an e-mail message from Adam Divelbiss of Vrex, Inc. that explains their use of the e-mail addresses found on our Newsgroup archive. Millard Pate Thank you for your interest in Hypercube Scientific Software. Millard E. Pate Director of Sales & Dealer Relations pate@hyper.com Hypercube, Inc. Florida Science and Technology Park 1115 NW 4th Street Gainesville, Florida 32601 U.S.A. Voice: 352-371-7744 Fax: 352-371-3662 Web Site: http://www.hyper.com >From: Adam W. Divelbiss [SMTP:divelbis@vrex.com] >Sent: Wednesday, November 18, 1998 10:15 AM >To: Pate, Millard >Subject: Source of names for 3D projection mailing > >Dear Millard, > >As you know, we have recently verified that our VR-2210 3D stereoscopic >projector works very well with your company's HyperChem 4.5 >product for the SGI workstation. Because of this fact, and also >because >many of >our customers have asked us what applications work with our >projector, we decided that we would send an e-mail to HyperChem users >who may >be interested in utilizing 3D stereo. > >It is my understanding that there has been some concern as to >how we acquired the names for our mailing. I wanted to let you know >that the names we found were publicly available on your internet >web site. I also wanted to confirm, in no uncertain terms, that at no >time did >you our your company ever give us access to confidential mailing lists >or >customer information. > >We regret any trouble or concern that our actions may have >caused you or your customers. > >Yours sincerely, >Adam > > ------------------------------------------------------------- >Adam W. Divelbiss, Ph.D. Member Technical Staff > ------------------------------------------------------------- > VRex, Inc. (914) 345-8877 voice > 85 Executive Blvd. (914) 345-8772 fax > Elmsford, NY 10523 divelbis@vrex.com > ------------------------------------------------------------- >http://www.vrex.com http://www.3dexpo.com > ------------------------------------------------------------- > From: Joel Polowin To: hyperchem@hyper.com Subject: Important Information for Hyperchem Users Date: Wed, 18 Nov 1998 08:33:56 -0500 Will Klein[SMTP:klein@vrex.com] wrote: > Hello Mr. Polowin, > > As a Hyperchem user you were selected to receive information about a new > development in visualization that allows SGI workstation users the > ability > to project 3D stereoscopic images from Hyperchem directly to large > audiences. As a HyperChem user, I am appalled that Hypercube has released confidential customer information, such as its mailing list, to a third-party vendor without my knowledge and consent. I insist that you remove my name from your mailing list immediately. If I receive further mail from you, or unsolicited mail from other vendors who have obtained such information from Hypercube, I will report that abuse to the appropriate net-abuse newsgroups. Hypercube has a mailing list for relevant announcements, which I signed up for. I have *not* signed up for anyone else's mailing lists. Joel Polowin jpolowin@idsdetection.com From: "Klaus-D. Warzecha" To: hyperchem@hyper.com Subject: Proper handling of carbanions in MM+ / lone pairs Date: Mon, 09 Nov 1998 12:38:57 +0100 Dear HyperChemists, concerning the proper handling of alkyl carbanions in MM+ calculations, I'd like to ask for some information on the correct procedure and atom assignment. One has once learned that a) the central carbon in simple non-conjugated carbanions most likely is sp3, leading to a pyramidal structure with the lone pair at the apex of a tetrahedron and that b) these structures exhibit an umbrella effect similar to amines. Let me try to illustrate my questions taking methylcyclohexane as a model. If one removes the hydrogen at the ring carbon bearing the methyl and recalculates the atom types, the methyl-substituted centre changes from C4 to CR. Addition of a charge of -1 to the respective centre and another recalculation of the atom types however yields no change, the anionic centre (= the former radical) is still CR. Is this already the correct representation of a carbanion, or would one have to change the the respective atom back to type C4 ? Moreover, one might assume that the methyl group undergoes a rapid change between an axial and equatorial orientation and that this umbrella effect proceeds on a much smaller timescale than the inversion (chair 1 -> chair 2) of the whole cyclohexane. If so, it would be desirable to calculate the relative energies of the two "umbrella conformations" for a given ring conformer. Is it useful to add a lone pair to the anionic centre for that purpose ? "umbrella conformers" would then be interconvertible by inversion of methyl and lone pair at the carbanionic centre. And again, would one then have to change the atom type of this centre to C4 ? It might however turn out, that a manual assignment of atom types is not necessary for the calculations of relative stabilities (in a comparison, having the same error everywhere might be as good as having no error at all), but I admittedly didn't try so far. I'm looking forward to your suggestions and comments. Regards, Klaus-D. Warzecha -- Klaus-D. Warzecha c/o Max-Planck-Institut für Strahlenchemie P. O. Box 101365 D-45413 Mülheim an der Ruhr Germany fax: x49/x208-306-3951 email: warzecha@cityweb.de From: facien03@abello.dic.uchile.cl To: hyperchem@hyper.com Subject: Overlap integrals. Date: Wed, 04 Nov 1998 12:23:47 -0600 Dear Sirs: I need the overlap integrals (Sij) in the semiempirical methods (i.e., AM1, CNDO, etc.) to calculate some new reactivity indices. Is there any form to get them?. Yours sincerely, Juan S. Gomez-Jeria Associate Professor University of Chile Faculty of Sciences P.O.Box 653 Santiago, CHILE. Phone: (562)-678-7371 Fax: (562)-271-3888. From: "alaa abdel-aziz" To: hyperchem@hyper.com Subject: help Date: Thu, 29 Oct 1998 01:50:27 PST hello every body I am a newuser for hyperchem and I have some questions and I need to help me 1- I have hyperchem siute5.1 and when I made conformational searching for cyclohexane I got this message(low memory close your programm) is there any one faced this problem and can fix it? 2- I am sorry this question out of our discusion I need your help and experiences to choose the best book for molecular modelling ; I am a new user for molecular modeling:; and another book for receptor building and structure of well known receptor 3-I tried to make drug receptor interaction but I failed so I need help for the most easy method asI am new user for molecular modeling Thanks for all Alaa Get Your Private, Free Email at http://www.hotmail.com From: Maciej Turowski To: "HyperChem User's List" Subject: PM3 for B Date: Tue, 27 Oct 1998 10:37:43 +0000 Dear HyperChemists, Do you know about a source of information on the new parameters (new elements) for the semi-empirical methods? Particulary, I am interested in Boron parameters for PM3 method and Bismuth for the ab initio. Bismutho-organic compounds can be calculated by PM3 but Boron (as BF4-anion, for instance) cannot. Thank you very much for your attention, Sincerely yours, Maciej Turowski KIT Kyoto, Japan