From: Stavrev, Krassimir [stavrev@hyper.com] Sent: Tuesday, September 02, 1997 4:14 PM To: 'hyperchem@hyper.com' Subject: Hypercube's list server From listadmin Tue Sep 2 16:04:17 1997 Received: from pp200.hyper.com (mail.hyper.com [208.153.154.5]) by ftp.hyper.com (8.6.12/8.6.12) with ESMTP id QAA14261 for ; Tue, 2 Sep 1997 16:04:16 -0400 Received: by www.marathon.hyper.com with Internet Mail Service (5.0.1457.3) id ; Tue, 2 Sep 1997 16:03:05 -0400 Received: from mail.hyper.com by pp200.hyper.com with SMTP (Microsoft Exchange Internet Mail Service Version 5.0.1457.7) id R7JVNL8A; Tue, 2 Sep 1997 16:03:00 -0400 Received: by www.marathon.hyper.com with Internet Mail Service (5.0.1457.3) id ; Tue, 2 Sep 1997 16:03:00 -0400 Message-ID: <25F54E6144ACD01190F2004033CA4BC203318A@www.marathon.hyper.com> From: "Ostlund, Neil S." To: hyperchem@hyper.com Date: Tue, 2 Sep 1997 16:02:58 -0400 X-Priority: 3 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.0.1457.3) Content-Type: text/plain Friends, I apologize for the "spamming" and inappropriate material that has gotten through our list server. In particular, some innocent people seem to have gotten in the way. Until now we have not monitored the list but allowed completely free discussion. Unfortunately, these people who chose to send their unwanted stuff around the world are getting better at it and have managed to add "hyperchem@hyper.com" to certain mail lists. We now have no choice but to monitor the list and make every attempt to keep obviously obnoxious and unrelated stuff from appearing in your mail boxes. We are just in the process of putting this into place so bare with us for a day or so. Any alternative to completely free discussion is some form of censorship but we will try and do as good a job as we can of keeping the stuff unrelated to molecular modeling off our list. We may not be completely successful as it will require an evaluation on our part and software that may not always do exactly the right thing. Please bare with us however. As an alternative to the list server, we are now offering a local NNTP News Server for molecular modeling discussions. To access this news server, point your news browser at news.hyper.com. Most browsers, including Netscape and Microsoft Internet Explorer (release 3.x or better) include an Internet News Reader. Yours truly, Neil S. Ostlund President and CEO Hypercube, Inc. 1115 NW 4th Street Gainesville, Florida 32601 Tel: (352) 371-7744 Fax: (352) 371-3662 E-Mail: ostlund@hyper.com WWW: http://www.hyper.com From: Stavrev, Krassimir Sent: Tuesday, September 02, 1997 4:57 PM To: 'oguvench@rocketmail.com' Subject: Re: trajectory restart problems Olgun: HyperChem stores the velocities in the HIN file; this is one way to edit and modify the initial velocities. However, you should be able to use Restart with the latest velocities that are saved from the previous run. Use Save or Save As when you finish your calculation and store the information in a file which will then be used to restart the job from. Make sure you check the Velocities box in the Save As window when you save the file. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 From: listadmin@hyper.com Sent: Tuesday, September 02, 1997 4:50 PM Dear all: The new listserver at hyperchem@hyper.com is now functioning. In order to avoid unsolicited mail, all postings will be moderated by Hypercube staff members. To post a message, please submit it to hyperchem@hyper.com as before. Your message will be spooled temporarily and approved for publication to the listserver. PLEASE NOTE that at this stage of the software implementation, all automatic replies will go back to the listserver. If you want to avoid that, please change the Reply-To address to that of the person you want to contact. By default, we will approve and post all the replies that will be sent back to us. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 Sender: listadmin@hyper.com Precedence: bulk Reply-To: "Stavrev, Krassimir" From: Stavrev, Krassimir [stavrev@hyper.com] Sent: Tuesday, September 02, 1997 4:52 PM To: 'hyperchem@hyper.com' Subject: Re: Problem with your email system From listadmin Tue Sep 2 10:32:39 1997 Received: from pp200.hyper.com (mail.hyper.com [208.153.154.5]) by ftp.hyper.com (8.6.12/8.6.12) with ESMTP id KAA13783 for ; Tue, 2 Sep 1997 10:32:38 -0400 Received: by www.marathon.hyper.com with Internet Mail Service (5.0.1457.3) id ; Tue, 2 Sep 1997 10:31:26 -0400 Received: from resudox.net by pp200.hyper.com with SMTP (Microsoft Exchange Internet Mail Service Version 5.0.1457.7) id R7JVNL51; Tue, 2 Sep 1997 10:31:22 -0400 Received: from agiss.UUCP (uucp@localhost) by resudox.net (8.8.5/8.7.3/resudox) with UUCP id JAA11120 for hyperchem@hyper.com; Tue, 2 Sep 1997 09:05:14 -0400 Received: from office.agissa (mailgate) by agiss.com (4.1/SMI-4.1) id AA03962; Tue, 2 Sep 97 09:54:15 EDT Received: by office.agissa with Microsoft Mail id <340C47F6@office.agissa>; Tue, 02 Sep 97 10:08:06 PDT From: Joel Polowin To: "'hyperchem@hyper.com'" Subject: Re: Problem with your email system Date: Tue, 02 Sep 97 10:02:00 PDT Message-Id: <340C47F6@office.agissa> X-Mailer: Microsoft Mail V3.0 > From: steve_rogers@ici.com > > I would like to make it quite clear that I was not the sender of the original > offending message referred to in this email. > > I merely replied to the the hyperchem mailing list asking if such messages > could be filtered out. The reply used the > original title of the offending message. > > I expect an apology for the linking of my name to such messages which I > consider is potentially libellous. As far as I can see, there was something strange in your E-mail system which caused a message, including headers, to be bounced back to the mailing list. I don't think that anyone seriously thought that you were in any way responsible for the original message. It's clear that the messages are being dumped to the mailing list by idiots who have bought a list of E-mail addresses that some sleazeball is selling. They may have found the mailing-list address by scanning old messages on Usenet, or by crawling around web pages-there are programs that do these things automatically. When you receive one of these spam messages, if you want to take any action, you should check the message headers carefully so that your complaint goes to the people responsible. (Spammers usually forge the "From:" lines in their messages, to try to divert blame, and so that all of the error messages from the invalid addresses end up bothering someone else.) If you, like me, are unlucky enough to be stuck using an E-mail system that hides the headers, you may still be able to read them indirectly by saving the message to a file in your system's "message" format, and then reading that file with a text editor. I did this one one of the "video sex" spams, and found: ---------- >Live Sex..NO VIDEO DELAY..Like TV!| >aol.com!poASXstmaster@gabriel.resudox.net >MSIMReturn-Path: >Received: by agiss.com (4.1/SMI-4.1) > id AA16403; Wed, 27 Aug 97 04:10:50 EDT >Received: from ftp (ftp.hyper.com [208.153.154.6]) by resudox.net >(8.8.5/8.7.3/resudox) with SMTP id CAA19819 for ; Wed, >27 Aug 1997 02:48:41 -0400 >Received: from pp200.hyper.com (mail.hyper.com [208.153.154.5]) by ftp >(8.6.12/8.6.12) with ESMTP id AAA17673 for ; >Wed, 27 Aug 1997 00:45:59 -0400 >From: 27532375@myownemail.com >Received: by www.marathon.hyper.com with Internet Mail Service >(5.0.1457.3) > id ; Wed, 27 Aug 1997 00:44:21 -0400 >Received: from ns1.iq.ca by pp200.hyper.com with SMTP (Microsoft >Exchange Internet Mail Service Version 5.0.1457.7) > id RF9NH6Z6; Wed, 27 Aug 1997 00:44:18 -0400 >Received: from sparc.iq.ca (1Cust17.max80.new-york.ny.ms.uu.net >[153.35.39.145]) > by sparc.iq.ca (8.8.5/8.8.5) with SMTP id AAA01447; > Wed, 27 Aug 1997 00:44:13 -0400 (EDT) >Received: from 325413245314l.com by mail.compuserve.com (8.8.5/8.6.5) >with SMTP id GAA01576 for ; Fri, 02 May 1997 >20:47:32 -0600 (EST) >Date: Fri, 02 May 97 20:47:32 EST >To: aol.com!poASXstmaster@gabriel.resudox.net >Subject: Live Sex..NO VIDEO DELAY..Like TV!| >Message-Id: >Reply-To: susiesucker@myownemail.com >X-Pmflags: 340788480 >X-Uidl: 3671313288965eb1890m0762139 >Comments: Authenticated sender is <9187612987@myownemail.com> ---------- This includes forged headers for "myownemail.com" and a few others. If you read through the series of "Received:" headers, you see that they are consistent back to "sparc.iq.ca", then inconsistent; this indicates that the spam was sent through "sparc.iq.ca" and that the remaining header lines are forged. Complaints should, therefore, be directed to "postmaster@sparc.iq.ca" or "postmaster@iq.ca". Changing the list so that it will be filtered by a moderator solves the spam problem and the "unsubscribe" problem, at least. I assume that the list will not be otherwise censored? Joel joelp@agiss.com From: Stavrev, Krassimir [stavrev@hyper.com] Sent: Tuesday, September 02, 1997 4:54 PM To: 'hyperchem@hyper.com' Subject: trajectory restart problems From listadmin Sat Aug 30 18:10:03 1997 Received: from pp200.hyper.com (mail.hyper.com [208.153.154.5]) by ftp.hyper.com (8.6.12/8.6.12) with ESMTP id SAA05190 for ; Sat, 30 Aug 1997 18:10:02 -0400 Received: by www.marathon.hyper.com with Internet Mail Service (5.0.1457.3) id ; Sat, 30 Aug 1997 18:08:42 -0400 Received: from attach1.rocketmail.com by pp200.hyper.com with SMTP (Microsoft Exchange Internet Mail Service Version 5.0.1457.7) id R7JVNLSS; Sat, 30 Aug 1997 18:08:38 -0400 Received: from [128.59.173.76] by attach1; Sat, 30 Aug 1997 15:09:07 PDT Message-ID: <19970830220907.21574.rocketmail@send1.rocketmail.com> Date: Sat, 30 Aug 1997 15:09:07 -0700 (PDT) From: Olgun Guvench Subject: trajectory restart problems To: hyperchem@hyper.com Cc: og32@columbia.edu MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello HyperChem users, I have been doing some molecular mechanical dynamics calculations. I split them up into two separate operations, a preparation stage where I heat and equilibrate the system, and a production stage where I run dynamics to get "usable" data. The first stage's initial velocities are determined by using a random seed (whose menu box is grayed out and unchangeable-anyone else have this observation?); for the second stage (production), I have been trying to use restart velocities from the first stage. Unfortunately, the temperatures and kinetic energies of the last point of the first stage and the initial point of the first stage are invariably inconsistent. For instance, if during the first stage, the system ended at ~300K, during the second stage I get starting temperatures which deviate from this figure by more than one hundred degrees in either direction. The .csv file shows that the potential energies are identical, so the structure is ok whereas obviously the velocities are not ( .csv file shows the kinetic energies are different, and the temperatures). Also, during the second stage (production) which utilized the restart velocities from the first stage, my systems develop center of mass motion. That is to say, my molecules drift off the screen. In addition to being aesthetically annoying, there is the problem that my molecules do not have as much kinetic energy from individual atom motions as they ought to at a given temperature since the center of mass motion contributes to the total kinetic energy and hence the temperature. Am I somehow screwing up how I go about restarting the trajectory? What is the correct procedure for doing this which works (the references to using the restart option in the HyperChem 5.0 documentation have not helped me too much, although the documentation in general is good) ? And finally, has anyone ever even experienced this problem? If you have NOT I would still appreciate hearing from you how you successfully were able to use restart velocities in a molecular mechanics trajectory. I thank all of you in advance. Yours, Olgun Guvench _____________________________________________________________________ Sent by RocketMail. Get your free e-mail at http://www.rocketmail.com From: Stavrev, Krassimir Sent: Thursday, September 04, 1997 12:40 PM To: 'pfmv@maties.sun.ac.za' Subject: RE: Modeling ferrocene Paul: It happened that I have a HIN file of ferrocene after MM+ minimization, see below. Good luck! Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 From: Paul_Verhoeven_Chemie Tel(808)3334 To: hyperchem@hyper.com Date: Thu, 4 Sep 97 17:41 +0200 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Message-id: <4723064215319750@maties.sun.ac.za> Subject: Modeling ferrocene X-Mailer: Netmail V3.30 X-pmrqc: 1 Dear HyperChem users It may seem a trivial question for most of you but we are getting nowhere with the modeling of di-hapto-cyclopentadienyl iron using HC 4.5. If someone is willing to help us by putting us on the right track, (or by sending an HIN file) please contact me directly at the following address: . Much appreciated ******************************************* Paul Verhoeven, Department of Chemistry Room 2004, Inorganic Chemistry building University of Stellenbosch, Matieland 7602 Tel.+ 27 21 808-3334 Fax.+ 27 21 883-2405 ******************************************* The 16th International Conference on Raman Spectroscopy is being organised jointly by the Universities of Pretoria and Cape Town and will be held at UCT from 6-11 September 1998. To register or to receive the next circular E-mail to icors@scientia.up.ac.za ******************************************* From: Paul_Verhoeven_Chemie Tel3334 [pfmv@maties.sun.ac.za] Sent: Thursday, September 04, 1997 1:41 PM To: hyperchem@hyper.com Subject: Modeling ferroceneX-Mailer: Netmail V3.30X-pmrqc: 1 Dear HyperChem users It may seem a trivial question for most of you but we are getting nowhere with the modeling of di-hapto-cyclopentadienyl iron using HC 4.5. If someone is willing to help us by putting us on the right track, (or by sending an HIN file) please contact me directly at the following address: . Much appreciated ******************************************* Paul Verhoeven, Department of Chemistry Room 2004, Inorganic Chemistry building University of Stellenbosch, Matieland 7602 Tel.+ 27 21 808-3334 Fax.+ 27 21 883-2405 ******************************************* The 16th International Conference on Raman Spectroscopy is being organised jointly by the Universities of Pretoria and Cape Town and will be held at UCT from 6-11 September 1998. To register or to receive the next circular E-mail to icors@scientia.up.ac.za ******************************************* From: Paul_Verhoeven_Chemie Tel3334 [pfmv@maties.sun.ac.za] Sent: Thursday, September 04, 1997 1:35 PM To: Stavrev, Krassimir Subject: RE: RE: Modeling ferrocene Dear Krassimir Much appreciated. Regards Paul ----- Paul FM VERHOEVEN -------------------------------------- -- Chemistry department, University of Stellenbosch -- -- Private Bag X1, Matieland 7602, South Africa -- -- phone: +27-21-808-3334 and fax: +27-21-808-4336 -- -- or 883-2405 -- ==================================[End-of-transmission]======= From: timothy bender Message-Id: [199709042030.QAA14919@rideau] Sent: Thursday, September 04, 1997 12:31 PM To: hyperchem@hyper.com Subject: ferrocene ---------------------------------------------------------------------- Tim Bender, B.Sc | To know chemistry, Student, Department of Chemistry | is to know a little Carleton University, Ottawa, Ont, Canada | piece of nature ... Email address: tbender@ccs.carleton.ca | ---------------------------------------------------------------------- Hello, someone posted a message about modelling ferrocene, I have however deleted their initial email, so I hope this gets to the person who was looking for it, it is a ferrocene pdb file (whithout connectivities) that I got off of a weblab viewer demo cd that I have, it reads fine under hyperchem ver 4.0, so try it, it might be a good place to start alternatively I have put the file on my website at http://www.carleton.ca/~tbender later Tim :-) ------------------------------------------------------------------------ - FEAR - the general public has long been divided into two parts: those who think science can do anything, and those who are afraid that it will ... REMARK MSI WebLab Viewer PDB file REMARK Created: Thu Sep 04 16:24:59 Eastern Daylight Time 1997 ATOM 1 C1 MOL 1 1.306 1.669 -9.662 1.00 0.00 ATOM 2 H1 MOL 1 0.641 2.532 -9.701 1.00 0.00 ATOM 3 C2 MOL 1 2.659 1.688 -9.303 1.00 0.00 ATOM 4 H2 MOL 1 3.233 2.568 -9.014 1.00 0.00 ATOM 5 C3 MOL 1 3.146 0.378 -9.382 1.00 0.00 ATOM 6 H3 MOL 1 4.165 0.059 -9.164 1.00 0.00 ATOM 7 C4 MOL 1 2.093 -0.451 -9.789 1.00 0.00 ATOM 8 H4 MOL 1 2.150 -1.529 -9.944 1.00 0.00 ATOM 9 C5 MOL 1 0.956 0.347 -9.962 1.00 0.00 ATOM 10 H5 MOL 1 -0.029 -0.000 -10.275 1.00 0.00 ATOM 11 C1 MOL 1 0.350 -0.801 -6.118 1.00 0.00 ATOM 12 H1 MOL 1 -0.270 -1.647 -6.415 1.00 0.00 ATOM 13 C2 MOL 1 1.705 -0.855 -5.771 1.00 0.00 ATOM 14 H2 MOL 1 2.325 -1.751 -5.749 1.00 0.00 ATOM 15 C3 MOL 1 2.124 0.443 -5.457 1.00 0.00 ATOM 16 H3 MOL 1 3.127 0.736 -5.147 1.00 0.00 ATOM 17 C4 MOL 1 1.027 1.300 -5.610 1.00 0.00 ATOM 18 H4 MOL 1 1.027 2.377 -5.440 1.00 0.00 ATOM 19 C5 MOL 1 -0.069 0.531 -6.019 1.00 0.00 ATOM 20 H5 MOL 1 -1.073 0.904 -6.224 1.00 0.00 ATOM 21 FEH MOL 1 1.530 0.425 -7.707 1.00 0.00 TER From: Adnan Hazar [hazad@cougar.vut.edu.au] Sent: Thursday, September 04, 1997 11:33 PM To: hyperchem Subject: missing amber parameters Dear all, I have two missing Amber parameters for conformational search I want to perform. (OS-CT-C) ester O to sp3 C then to sp2 C (OS-CT-N) ester O to sp3 C then sp3 N with lone pair, N is connected to -C=O. Your help is appreciated for publications or URLs that might have this kind of information. I have alrady checked http://www.amber.ucsf.edu:80/amber/ and several publications, I had no luck! (I have already posted a similar request to CCL) Regards ======================================================================== ===== ADNAN HAZAR Department of Chemical Sciences hazad@cougar.vut.edu.au Victoria University of Technology Phone: + 61 3 9365 2557 Australia ======================================================================== ===== From: Stavrev, Krassimir Sent: Friday, September 05, 1997 9:09 AM To: 'Adnan Hazar' Subject: RE: missing amber parameters Adnan: Check also our Web site at www.hyper.com/support; FAQ#8 is devoted to missing parameter issues and how to compile such parameters when you obtain them from the literature. A more detailed explanation is given in the HyperChem reference manual. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Adnan Hazar [SMTP:hazad@cougar.vut.edu.au] Sent: Thursday, September 04, 1997 11:33 PM To: hyperchem Subject: missing amber parameters Dear all, I have two missing Amber parameters for conformational search I want to perform. (OS-CT-C) ester O to sp3 C then to sp2 C (OS-CT-N) ester O to sp3 C then sp3 N with lone pair, N is connected to -C=O. Your help is appreciated for publications or URLs that might have this kind of information. I have alrady checked http://www.amber.ucsf.edu:80/amber/ and several publications, I had no luck! (I have already posted a similar request to CCL) Regards ======================================================================== ===== ADNAN HAZAR Department of Chemical Sciences hazad@cougar.vut.edu.au Victoria University of Technology Phone: + 61 3 9365 2557 Australia ======================================================================== ===== From: ksakai@ch.seikei.ac.jp Sent: Tuesday, September 09, 1997 11:45 AM To: text/plain; Eudora-J Hellow, I just wanna make sure whether the calculation routine for the AMBER van der Waals term is alright. In the text book, it is written that Aij and Bij terms are given by the following equations (in the manual, at page 149 of Release 4.5): Aij = (rstar[i]/2 + rstar[j]/2)**12 x sqrt(epsilon[i]xepsilon[j]) (15) Bij = 2x(rstar[i]/2 + rstar[j]/2)**6 x sqrt(epsilon[i]xepsilon[j]) (16) On the other hand, in a Runfile, "ambernbd.txt", where the parameters for each atoms are located. The first line shows that the R* values are given as if they are given by "R_STAR", not by "R_STAR/2". But, when I separately calculated a value of the VDW term for a certain compound in a program written by me using the Pascal language, the value showed that the HyperChem calculate this term by using a definition of: rstar[i]/2 (in eqs) = R_STAR (equation ***) In the calculation, I, of course, omitted the 1,2-, and 1,3-bonded atom pairs. By use of the equation ***, I could managed to almost reproduce a value consistent with the value calculated in HyperChem. However, a perfect cositence was not achieved, probably due to the fact that the exclusion rules are slightly different between the mothods in HyperChem and in Mine. Anyway, please let me know your opinion as soon as possible! I appreciate any comment. Thank you. Best wishes, ******************************************************* Ken Sakai Department of Industrial Chemistry, Seikei University, Kichijoji-Kitamachi, Musashino, Tokyo 180, Japan Fax: +81-422-37-3871 Phone: +81-422-37-3759 E-mail: ksakai@chgw.ch.seikei.ac.jp ******************************************************* From: listadmin@hyper.com Sent: Wednesday, September 10, 1997 2:55 PM To: hyperchem@hyper.com Subject: saveuv.scr The Microsoft Exchange Server received an Internet message that could not be processed. To view the original message content, open the attached message. From: Stavrev, Krassimir Sent: Wednesday, September 10, 1997 4:43 PM To: 'blever@yorku.ca' Subject: RE: saveuv.scr Barry: You can use the same script on SGI, you just need to make some minor modifications; For example all 'xxx ?' should be replaced by 'query-value xxx'. We found some problems with saving the results using the omsgs-to-file instruction (it generates garbled file names, however the content is there and can be recovered by appropriate rename). Other commands should be OK. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 From: Ronning, Morgan [morgan.ronning@neste.com] Sent: Thursday, September 11, 1997 8:44 AM To: "'hyperchem@hyper.com'"@ftp.hyper.com Subject: HyperChem 5.01 / NT4 Date: Thu, 11 Sep 1997 12:23:14 +0300 X-Mailer: Microsoft Exchange Server Internet Mail Connector Version 4.0.994.63 MIME-Version: 1.0 Content-Type: text/plain; charset=3D"iso-8859-1" Content-Transfer-Encoding: quoted-printable Sender: listadmin@hyper.com Precedence: bulk Reply-To: "Ronning, Morgan" I have installed HyperChem 5.01 on a NT4 computer with several user accounts. I get a problem starting HCRay when logged as a user = different from the one used installing. The error message says - 'Error getting viewport'. This is probably something missing in my registry, but what = ? Best Regards, Morgan R=F6nning Neste OXO AB, Chemicals Stenungsund, Sweden From: Stavrev, Krassimir Sent: Thursday, September 11, 1997 9:26 AM To: 'Ronning, Morgan' Subject: RE: 5.01/NT4 Morgan: NT4 allows for different registry settings for different users. If you installed the program as Administrator and you want to use it as User, you need to create the proper registry settings for User. To do so, login as User and double-click the chem50.reg file in the \Hyper5 directory; this will setup the local HKEY_CURRENT_USER settings that you need, except (!) the paths to the executables that are created by the installation. These need to be specified manually by opening HyperChem and modifying those under File/Preferences/Paths. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Ronning, Morgan [SMTP:morgan.ronning@neste.com] Sent: Thursday, September 11, 1997 8:44 AM To: "'hyperchem@hyper.com'"@ftp.hyper.com Subject: Subject: HyperChem 5.01 / NT4 Date: Thu, 11 Sep 1997 12:23:14 +0300 X-Mailer: Microsoft Exchange Server Internet Mail Connector Version 4.0.994.63 MIME-Version: 1.0 Content-Type: text/plain; charset=3D"iso-8859-1" Content-Transfer-Encoding: quoted-printable Sender: listadmin@hyper.com Precedence: bulk Reply-To: "Ronning, Morgan" I have installed HyperChem 5.01 on a NT4 computer with several user accounts. I get a problem starting HCRay when logged as a user = different from the one used installing. The error message says - 'Error getting viewport'. This is probably something missing in my registry, but what = ? Best Regards, Morgan R=F6nning Neste OXO AB, Chemicals Stenungsund, Sweden From: Maris Utinans [utinans@ktf.rtu.lv] Sent: Tuesday, September 16, 1997 7:07 PM To: hyperchem@hyper.com Subject: Bond orders from density matrix Hi Hyperchemists! Does any have writen some small programm to calculate bond orders from "Hyperchems" density matrix? The mannually calculations are not likes attractive. Maris Utinans From: listadmin@hyper.com Sent: Wednesday, September 17, 1997 9:09 AM To: hyperchem@hyper.com Subject: micelles The Microsoft Exchange Server received an Internet message that could not be processed. To view the original message content, open the attached message. From: Stavrev@hyper.com Sent: Wednesday, September 17, 1997 9:36 AM To: Stavrev@ftp.hyper.com; Krassimir@ftp.hyper.com Cc: hyperchem@hyper.com Subject: RE: Bond orders from density matrix Maris: That is something useful to have. One popular bond index is the Wiberg index, from the first order density matrix P, AB = sum(a) sum(b) Pab Pba , where the summation goes over the orbital basis. There are many ways of computing the bond order, though, for a review see A.B. Sannigrahi, Adv. Quant. Chem. 23 (1992) 302-353. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 From: Maris Utinans Date: Tue, 16 Sep 1997 23:06:53 +0000 To: hyperchem@hyper.com Subject: Bond orders from density matrix Hi Hyperchemists! Does any have writen some small programm to calculate bond orders from "Hyperchems" density matrix? The mannually calculations are not likes attractive. Maris Utinans From: Stavrev, Krassimir [stavrev@hyper.com] Sent: Wednesday, September 17, 1997 12:51 PM To: 'chaplimf@sbu.ac.uk' Cc: 'hyperchem@hyper.com' Subject: RE: Carbohydrate modeller/Chemplus1.6 Yes, it appears to me that the Sugar Builder is showing alpha-L saccharides with the two groups on the same side of the ring, and beta-L sugars are built the opposite way. Thanks for noticing this, I'll add your note to the newsgroup archive. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: Stavrev, Krassimir Sent: Wednesday, September 17, 1997 12:16 PM To: 'chaplimf@sbu.ac.uk' Subject: RE: Carbohydrate modeller/Chemplus1.6 Martin: I'll check this out- I just noticed that alpha-D and beta-D sugars are in line with the definition you mentioned; I'm not sure about the L-configurations yet. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: chaplimf@sbu.ac.uk [SMTP:chaplimf@sbu.ac.uk] Sent: Wednesday, September 17, 1997 7:39 AM To: support@hyper.com Subject: Carbohydrate modeller/Chemplus1.6 It appears that alpha-L-arabinofuranose chosen from the menu appears as beta-L arabinofuranose. The beta-L-arabinofuranose appears as alpha-L arabinofuranose. This also occurs for other alpha-L sugars. In alpha-L-sugars the anomeric carbon and the higest number carbon should be on opposite siders of the ring. If I am wromg then I apologise, but please let me know if I am doing anything wrong. Otherwise, perhaps a correction can be posted on the Hyperchem web site. Professor Martin Chaplin South Bank University, London, SE1 0AA, UK. (tel. 44 (0) 171 815 7970) chaplimf@unix.sbu.ac.uk From: listadmin@hyper.com Sent: Thursday, September 18, 1997 6:10 AM To: utinans@ktf.rtu.lv Subject: Re: Bond orders from density matrix The Microsoft Exchange Server received an Internet message that could not be processed. To view the original message content, open the attached message. From: Maris Utinans [utinans@ktf.rtu.lv] Sent: Thursday, September 18, 1997 8:00 PM To: hyperchem@hyper.com Subject: Re:Re: Bond orders from density matrix Hi! Thanks to all for discussion! Maris Utinans From: catf@peixes.cat.cbpf.br Sent: Friday, September 19, 1997 9:18 AM To: hyperchem@hyper.com Subject: hyperchem Dear Hyperchem Does the versio 4.5 run under unix. If I have a version 4.5 for PC how do I get a version for unix. How many atoms hydrocarbons under unix can I run. Thank you. Carlton From: Maciej Turowski [turek@farmacja.amg.gda.pl] Sent: Friday, September 19, 1997 4:00 PM To: hyperchem@hyper.com Subject: Which processor? Dear Users, Maybe you know about which system could be faster for Hyper's calculations (presuming the same RAM memory and other hardware as equal): 1) one-PentiumPro200MHz with 512 kB cache 2) two-PentiumPro200MHz with 256 kB cache? I have to make decisions about purchasing new hardware and would like to know whether some of you have some experience. Yours sincerely, Maciej From: Stavrev, Krassimir Sent: Saturday, September 20, 1997 9:40 AM To: 'bert@vapa.icon.palo-alto.med.va.gov' Subject: RE: FTP site Ed: There is no update to 5.02 posted on the Web yet. We will send a message to the newsgroup when we have it. There was a special chem.exe at ftp.hyper.com/support for those who experience problems printing from a non-postscript printers, which we decided to take off the Web and supply it only upon user's request. Let me know if you need it. News.hyper.com is coming up soon. There will be an announcement for it as well. Regards, Krassimir --- Krassimir Stavrev, PhD Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice: 352-371-7744/1-800-960-1871 Fax: 352-371-3662 -----Original Message----- From: "Ed Bertaccini, MD" To: Subject: FTP site Date: Fri, 19 Sep 1997 17:20:12 -0700 X-Msmail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1161 Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Dear Hyperchemists, Does anyone know what happened to the upgrade from version 5.01 to 5.02 that was present on the FTP site (ftp.hyper.com)? Also, why does it appear that there are no messages at the news site news.hyper.com? Using the news server is also a very convenient way to communicate. Thanks, -------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 Research Associate, Molecular Research Institute of Palo Alto VA office phone: 415-493-5000 ext. 65180 VA office fax: 415-852-3423 From: Ed Bertaccini, MD [bert@vapa.icon.palo-alto.med.va.gov] Sent: Friday, September 19, 1997 1:20 PM To: hyperchem@hyper.com Subject: FTP site Dear Hyperchemists, Does anyone know what happened to the upgrade from version 5.01 to 5.02 that was present on the FTP site (ftp.hyper.com)? Also, why does it appear that there are no messages at the news site news.hyper.com? Using the news server is also a very convenient way to communicate. Thanks, -------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 Research Associate, Molecular Research Institute of Palo Alto VA office phone: 415-493-5000 ext. 65180 VA office fax: 415-852-3423 From: Maciej Turowski [turek@farmacja.amg.gda.pl] Sent: Tuesday, September 23, 1997 5:02 PM To: hyperchem@hyper.com Subject: Re:: Which processor?? Dear Hyperchemists, Thank you very much for the discussion and valuable informations. Perhaps your opinions will force Hypercube to create HyperChem working with more than one processor at the same time? This would help us a lot. Sincerely yours, Maciej Turowski From: Dieter W. Gruenwedel [dwgruenwedel@ucdavis.edu] Sent: Wednesday, September 24, 1997 8:36 AM To: Maciej Turowski; hyperchem@hyper.com Subject: Re: Which processor? At 16:00 9/19/97 -0400, Maciej Turowski wrote: >Dear Users, >Maybe you know about which system could be faster for Hyper's >calculations (presuming the same RAM memory and other hardware as >equal): >1) one-PentiumPro200MHz with 512 kB cache >2) two-PentiumPro200MHz with 256 kB cache? >I have to make decisions about purchasing new hardware and would like to >know whether some of you have some experience. >Yours sincerely, >Maciej > > Dear Maciej Turowski: Your posting of 09/23/97 17:02 stated that you had received many answers and helpful information from the hyperchemist community regarding the questions posed by you in the message above. However, you failed to mention what the answers to 1) and 2) had been. Perhaps you could let me know. Thank you. DWG Dieter W. Gruenwedel Professor Department of Food Science & Technology University of California Davis, CA 95616