From owner-hyperchem@hyper.com Wed Nov 1 08:13:57 1995 Date: Wed, 1 Nov 1995 10:53:16 -0500 (EST) From: "YARD.DOC. TEREZA VARNALI" To: Joel Polowin Cc: Bruno Fong-Ponne , hyperchem@hyper.com Subject: Re: HyperChem4.5 DEMO Hi, I am still trying to solve my problem for which I have not received any help. The problem is to run semiempirical calculations for a Co complex with an Sn atom. Co is parametrized in ZINDO but Sn is not. I maybe could parametrize ZINDO for Sn... using Sn compounds of known geometries. How can I enter the rquired parameters into the program ? How does one tackle this problem. I would like to try by trial and error method to fit best parameters for Sn. I will appreciate suggestions, comments and help. Thank you. Tereza Varnali Bogazici University,Istanbul ________________________________________________________________________ From owner-hyperchem@hyper.com Wed Nov 1 09:50:51 1995 From: Mike Taylor To: hyperchem@hyper.com Date: Wed, 1 Nov 1995 09:47:25 +0000 Subject: assigning names to torsions Reply-To: m.taylor@pra.org.uk I would like to do conformational analysis on a moderate-sized molecules (~300 - 1800 atoms). In the ChemPlus manual Chapter 8 (Conformational Search) the Tutorial section has "If you wish to choose the names for the selections or only wish to vary a few dihedral angles, use the Select/Name Selection menu in HyperChem...". The obvious implication is that there is another option, if I do *not* wish to choose the names and want to vary *more* than a few angles - perhaps some way of automatically assigning names to all possible dihedrals? Perhaps I am missing something obvious, but I can't find anything in the manual or help - is it possible to do this automatically, or is manually clicking on four atoms and typing in a name the only option? Thanks, Mike Taylor Mike Taylor (m.taylor@pra.org.uk) Paint Research Association PRA 8 Waldegrave Road TEDDINGTON TW11 8LD UK Tel: +44 (181) 977 4427 Fax: +44 (181) 943 4705 ________________________________________________________________________ From owner-hyperchem@hyper.com Wed Nov 1 10:35:18 1995 Date: Wed, 1 Nov 1995 11:35:52 +0000 (GMT) From: M Aliste To: Joel Polowin Cc: Jaroslaw Chojnacki 23-59 , hyperchem@hyper.com Subject: Re: Details in *.log file ? It does not posible to look at the coefficient for lineal Combination Atomics Orbital for given wavefunction. The engievalues is not the coefficent. Is the energie asociated for each Molecular Orbital, but the coefficient represent the contribution of each atomic orbital for given wavefunction, It is the diference? On Tue, 31 Oct 1995, Joel Polowin wrote: > > Date: Mon, 30 Oct 1995 12:55:06 +0100 (MET) > > From: Jaroslaw Chojnacki 23-59 > > > > I am doing some conformational analysis by running a script. I want to put > > selected torsion angles, bonds, charges on atoms etc. of one conformer to > > the log file and start calculation on another conformation. I tried to > > select the desired items, but nothing go to the log file, although I > > could read it in the screen bottom line. > > 1. How to do that in the most simple way? > > The script commands 'omsgs-to-file' and 'append-omsgs-to-file' can be used > to send output messages to a file (instead of to the screen, as usual). > The second of these would be more suitable for what you want here, since > it can append messages to the log file instead of erasing the log file. > Then the command 'query-value', which usually displays variables on the > screen, will send its output to the file. And one of our users discovered > that the command 'status-message', which is usually used to display > information on the status line at the bottom of the window, can act as a > variable itself, holding the last status-line message that was displayed. > > So if you have a log file test.log, and have run the script command > > append-omsgs-to-file test.log > > and have performed some HyperChem operation that has resulted in a message > sent to the status line -- for example, selecting an angle -- then the > command > > query-value status-line > > will append that status-line message to the file. Other 'query-value' > instructions will likewise send information to the file until the command > > omsgs-not-to-file > > is executed, after which the messages will again be displayed on the screen. > > > One more not related question. > > 2. Is that possible to obtain LCAO coefficients for given wavefunction > > under hyperchem? > > Unless I'm misunderstanding what you're asking for, those coefficients > are the values in the eigenvector table that you can find in the log > file after you run a quantum mechanics calculation. > > Joel > > ------------ > Joel Polowin, Ph.D. Manager, Scientific Support > Email to: polowin@hyper.com WWW: http://www.hyper.com/ > > Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 > Info requests to: info@hyper.com Support questions to: support@hyper.com > Email group: Send "subscribe hyperchem" (or "unsubscribe hyperchem") to > hyperchem-request@hyper.com; please do not send such administrative > messages to the group itself. > ________________________________________________________________________ From owner-hyperchem@hyper.com Wed Nov 1 17:27:35 1995 Date: Wed, 1 Nov 1995 09:43:12 -0500 From: Yufie Guo To: bspma@bath.ac.uk, polowin Subject: Re: Details in *.log file ? Cc: hyperchem@hyper.com, jarekch@altis.chem.pg.gda.pl > It does not posible to look at the coefficient for lineal Combination > Atomics Orbital for given wavefunction. > The engievalues is not the coefficent. Is the energie asociated for each > Molecular Orbital, but the coefficient represent the contribution of each > atomic orbital for given wavefunction, It is the diference? You are right. You would not see any LCAO coefficients if you use the minimal level of log print. However, you can put much more information in the log file by increasing the log print level. The information includes eigenvectors, density matrices, fock matricies, core hamiltonian, normal modes, etc. If you have HyperChem 4.5, you can setup the Quantum Print Level in the Start Log dialog box or you can change the QuantumPrintLevel in the chem.ini file or you can change the QuantumPrintLevel by the script command, quantumprintlevel=x (x is an integer from 0 to 9). You can change the Log Print Level only in the chem.ini file or by the script command, if you have HyperChem 4.0 or less. The descriptions of log information are included in the HyperChem Reference manual (pp. 373 - 376) and in the New Features manual (pp. 164 - 168) for the ab initio methods. Changing QuantumPrintLevel to 1 instead of 0, you will get the LCAO coefficients. Hope this help! Yufei Guo *************************************************************************** * Yufei Guo, Ph.D. (guo@hyper.com) * * Hypercube Inc, * * 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 * *************************************************************************** ________________________________________________________________________ From owner-hyperchem@hyper.com Wed Nov 1 19:51:08 1995 Date: Wed, 1 Nov 95 15:48:58 -0500 From: polowin (Joel Polowin) To: m.taylor@pra.org.uk Subject: Re: assigning names to torsions Cc: hyperchem@hyper.com > From: Mike Taylor > Date: Wed, 1 Nov 1995 09:47:25 +0000 > > In the ChemPlus manual Chapter 8 (Conformational Search) the Tutorial > section has "If you wish to choose the names for the selections or > only wish to vary a few dihedral angles, use the Select/Name > Selection menu in HyperChem...". > > The obvious implication is that there is another option, if I do > *not* wish to choose the names and want to vary *more* than a few > angles - perhaps some way of automatically assigning names to all > possible dihedrals? The implication is obvious but unfortunately it's incorrect; as far as I know, the only way to name torsional selections is the usual procedure of selecting four atoms and applying a name to them. I can think of ways of writing a macro that would scan through the existing structures and automatically apply a name to each torsional angle. Also, it would probably be possible (somehow) to convert the log-file list of torsional angles from an MM+ single-point calculation into a bunch of named torsional selections. I don't know of anyone who has done anything like this, though. This will be added to the list of revisions needed in the ChemPlus manual. Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com WWW: http://www.hyper.com/ Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" (or "unsubscribe hyperchem") to hyperchem-request@hyper.com; please do not send such administrative messages to the group itself. ________________________________________________________________________ From owner-hyperchem@hyper.com Wed Nov 1 20:39:11 1995 Date: Wed, 1 Nov 95 16:00:18 -0500 From: polowin (Joel Polowin) To: "YARD.DOC. TEREZA VARNALI" Subject: ZINDO with Co, Sn Cc: hyperchem@hyper.com > Date: Wed, 1 Nov 1995 10:53:16 -0500 (EST) > From: "YARD.DOC. TEREZA VARNALI" > Subject: Re: HyperChem4.5 DEMO > I am still trying to solve my problem for which I have not received any help. > The problem is to run semiempirical calculations for a Co complex with an > Sn atom. Co is parametrized in ZINDO but Sn is not. I maybe could > parametrize ZINDO for Sn... using Sn compounds of known geometries. > How can I enter the rquired parameters into the program ? How does one > tackle this problem. I would like to try by trial and error method to fit > best parameters for Sn. I will appreciate suggestions, comments and help. > Thank you. I sent a reply to your message last week; I will send another copy to you privately, to avoid cluttering up the list. To add semi-empirical parameters to the standard set, all that you need to do is to edit the relevant parameter files with a text editor. The files and their formats are described in Appendix C of the _Reference_ manual. It is important that the editor you use must save only plain text, without formatting it or adding font information, etc. You might be able to find "unofficial" parameters by asking in such Usenet newsgroups as sci.chem, or on the Computational Chemistry List. To subscribe to that list, send a note to its coordinator at CHEMISTRY-REQUEST@ccl.osc.edu . Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com WWW: http://www.hyper.com/ Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" (or "unsubscribe hyperchem") to hyperchem-request@hyper.com; please do not send such administrative messages to the group itself. ________________________________________________________________________ From owner-hyperchem@hyper.com Thu Nov 2 11:55:58 1995 Date: Thu, 2 Nov 1995 09:29:24 +0100 To: M Aliste From: Jean-Francois Cordier Subject: Re: Details in *.log file ? Cc: Jaroslaw Chojnacki 23-59 , hyperchem@hyper.com At 11:35 01/11/1995 +0000, M Aliste wrote: >It does not posible to look at the coefficient for lineal Combination >Atomics Orbital for given wavefunction. >The engievalues is not the coefficent. Is the energie asociated for each >Molecular Orbital, but the coefficient represent the contribution of each >atomic orbital for given wavefunction, It is the diference? It is possible to have the coefficients in the log file: *JUST* set QuantumPrintLevel to 1 and you'll have them. Check QuantumPrintLevel in the __reference__ manual for more information. Jean-Francois. -------------------------------------------------------------------------- Jean-Francois Cordier (aka Dji) Phone : +32 10 47.87.58 Universite Catholique de Louvain Fax : +32 10 47.20.48 or 41.68 Laboratoire ORSY Email : cordier@chor.ucl.ac.be 1, pl. L. Pasteur WWW : http://c227b.chor.ucl.ac.be/ 1348 Louvain-la-Neuve (BELGIUM) ________________________________________________________________________ From owner-hyperchem@hyper.com Thu Nov 2 14:13:21 1995 From: CHEGSCHN@ACS.EKU.EDU Date: Thu, 02 Nov 1995 08:56:34 -0500 (EST) Subject: Gateway printer port: Ah-ha! To: hyperchem@hyper.com Hey all, Most will be uninterested to know that, at least in my case, I have figured out my dilemna on why I have to print something first on my Gateway 2000 P5-100 before loading Hyperchem V4.5. Apparently, the port is offline until the computer actually makes intellegent contact with something attached to it. So, as it turns out, if the printer is turned on before DOS is booted, the initial check of the printer during the boot process is enough to allow Hyperchem to load and act normally. I don't remember this limitation being an issue with older 486 and 386 computers (none Gateway), so it may be a Gateway thing. I haven't checked with older versions of Hyperchem, so I suppose it may be that as well. Also, there was some mention of using a "dedicated printer port" on Gateways -- which I take to mean a port with nothing but the lock on it -- so it's possible that if NO printer is attached to the port, the port comes online during boot-up. All I know is that if an OFF printer is attached, the port does not come on line. I hope this helps someone someday. Cheers, Alan ======================================================================== G. Alan Schick Phone: (606) 622-2338 Dept. of Chemistry Fax: Same (when it's turned on) Eastern Kentucky University e-mail: chegschn@acs.eku.edu Richmond, KY 40475-3124 ________________________________________________________________________ From owner-hyperchem@hyper.com Thu Nov 2 19:42:32 1995 From: willsd@zardoz.chem.appstate.edu (Stephen D. Williams) Subject: avoid recomputing hessian (second try) To: hyperchem@hyper.com Date: Thu, 2 Nov 1995 16:04:24 -0500 (EST) Content-Length: 773 I have poked around a bit in the hyperchem list messages and the FAQ, but have not found the answer to this question: Can I avoid recomputing the Hessian? If I have optimized a geometry with say am1, and then calculate the vibrational frequencies is there some way of saving the results of this so that at a later time I can look at the symmetries and intensities of the computed modes, WITHOUT re-running the frequency calculation? Perhaps there is some way to put this infromation in the log file and then read it back in at a later time.... Thanks for any hints... Steve Williams F F F Chemistry \ / \ / Appalachian State University Al Al Boone, NC 28608 / \ / \ USA F F F ________________________________________________________________________ From owner-hyperchem@hyper.com Thu Nov 2 23:39:13 1995 Date: Thu, 02 Nov 1995 21:38:11 -0500 To: m.taylor@pra.org.uk, hyperchem@hyper.com From: graham@sentex.net (Graham Hurst) Subject: Re: assigning names to torsions At 09:47 AM 11/1/95 +0000, m.taylor@pra.org.uk wrote: >I would like to do conformational analysis on a moderate-sized >molecules (~300 - 1800 atoms). > >In the ChemPlus manual Chapter 8 (Conformational Search) the Tutorial >section has "If you wish to choose the names for the selections or >only wish to vary a few dihedral angles, use the Select/Name >Selection menu in HyperChem...". > >The obvious implication is that there is another option, if I do >*not* wish to choose the names and want to vary *more* than a few >angles - perhaps some way of automatically assigning names to all >possible dihedrals? > >Perhaps I am missing something obvious, but I can't find anything in >the manual or help - is it possible to do this automatically, or is >manually clicking on four atoms and typing in a name the only option? > >Thanks, Mike Taylor Hi Mike, I hope you don't want to vary too many torsions in those ~300 - 1800 atom molecules - if it's more than 10 or 20 torsions you might be better off doing some flavour of molecular dynamics. Sorry that inference stayed in the manual. When I wrote the first draft of the tutorial, I had hoped to get in automatic naming of torsions, but it turned out to be significant coding and I had a deadline... It's not wrong though - you could name torsions by editing a HIN file or putting the selecting and naming commands into a script. Cheers, Graham ------- Graham Hurst, PhD or Cambridge, Ontario, Canada ________________________________________________________________________ From owner-hyperchem@hyper.com Fri Nov 3 15:55:19 1995 Date: Fri, 3 Nov 95 12:13:42 -0500 From: polowin (Joel Polowin) To: willsd@zardoz.chem.appstate.edu (Stephen D. Williams) Subject: Re: avoid recomputing hessian (second try) Cc: hyperchem@hyper.com > From: willsd@zardoz.chem.appstate.edu (Stephen D. Williams) > Date: Thu, 2 Nov 1995 16:04:24 -0500 (EST) > > I have poked around a bit in the hyperchem list messages and the FAQ, > but have not found the answer to this question: > Can I avoid recomputing the Hessian? > If I have optimized a geometry with say am1, and then calculate the > vibrational frequencies is there some way of saving the results of this > so that at a later time I can look at the symmetries and intensities of > the computed modes, WITHOUT re-running the frequency calculation? > Perhaps there is some way to put this infromation in the log file and > then read it back in at a later time.... HyperChem is shipped with two script files, 'saveir.scr' and 'saveuv.scr', which can be used to save IR and UV/VIS respectively. When they are run, they generate other script files that can be executed to read the spectra back in. You may want to edit the script files before you run them so as to change the directory and/or filenames that are used for the generated script files. Regards, Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com WWW: http://www.hyper.com/ Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" (or "unsubscribe hyperchem") to hyperchem-request@hyper.com; please do not send such administrative messages to the group itself. ________________________________________________________________________ From owner-hyperchem@hyper.com Mon Nov 6 22:47:03 1995 Date: Mon, 6 Nov 1995 23:17:15 +0100 To: hyperchem@hyper.com From: Jean-Francois Cordier Subject: Charged molecules & semi-empirical methods Hi hyperchemers, Has anyone already tried to work with charged molecules in HyperChem. I've tried to work with a simple ketene-iminium (without the couter-ion), so: -I drew it with 'allow ion' checked, -I used 'set charge' to set a +1 charge on the Nitrogen, -I double-clicked on 'selection tool' to build the model, -I chose AM1 and set charge to +1 (options), -I set the charge display to on (thru display menu), -And I started structure optimization... ... but as the optimization goes on the charge on the N+ is reduced to about -.05! and the total charge of the system is zero. Am I missing something? I've looked thru the manuals but the only references to 'charge' I found was concerning the charge display options (display menu and status line) and also the 'set charge command'. Is the charge 'implicit' ? Should I then add it to the result (i.e. add +1 to the -0.05 HyperChem found for the N+) ? Thanks for your help. Jean-Francois Cordier. -------------------------------------------------------------------------- Jean-Francois Cordier (a.k.a. Dji) Office : +32 10 47.87.58 Universite Catholique de Louvain Home : +32 10 45.60.18 Laboratoire ORSY Fax : +32 10 47.20.48/41.68 1, pl. L. Pasteur WWW : http://c227b.chor.ucl.ac.be/ 1348 Louvain-la-Neuve (BELGIUM) Email : cordierj@chor.ucl.ac.be ________________________________________________________________________ From owner-hyperchem@hyper.com Tue Nov 7 14:51:19 1995 Date: Tue, 7 Nov 1995 09:34:18 -0500 From: Yufie Guo To: chemistry@infomeister.osc.edu Subject: Chemistry conferences in China Cc: hyperchem@www Hi there, I am interested in finding out if there are any chemistry conferences held in China in the coming year. I can be reached by email. My email adress is guo@hyper.com Thank you in advance! Yufei Guo ________________________________________________________________________ From owner-hyperchem@hyper.com Tue Nov 7 17:03:31 1995 Date: Tue, 7 Nov 95 12:14:31 -0500 From: polowin (Joel Polowin) To: Jean-Francois Cordier Subject: Re: Charged molecules & semi-empirical methods Cc: hyperchem@hyper.com > Date: Mon, 6 Nov 1995 23:17:15 +0100 > From: Jean-Francois Cordier > > -I drew it with 'allow ion' checked, > -I used 'set charge' to set a +1 charge on the Nitrogen, > -I double-clicked on 'selection tool' to build the model, > -I chose AM1 and set charge to +1 (options), > -I set the charge display to on (thru display menu), > -And I started structure optimization... > > ... but as the optimization goes on the charge on the N+ is reduced to about > -.05! and the total charge of the system is zero. > > Am I missing something? I've looked thru the manuals but the only references > to 'charge' I found was concerning the charge display options (display menu > and status line) and also the 'set charge command'. Is the charge 'implicit' > ? Should I then add it to the result (i.e. add +1 to the -0.05 HyperChem > found for the N+) ? The "Set Charge" option is useful only if you are doing molecular mechanics and no semi-empirical calculations on the specified atoms, since charges are recalculated as part of the semi-empirical calculations. The total charge on the system after a semi-empirical calculation should equal the value set in the Options box; would you please double-check this? My best guess about what is happening is that that total-charge value has been reset to 0 prior to the calculation being run. The calculation of charge distributions over the atoms in a system following a semi-empirical calculation is a matter of considerable interest and ongoing development, but the total of all of the atomic charges should be unambiguous! Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com WWW: http://www.hyper.com/ Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" (or "unsubscribe hyperchem") to hyperchem-request@hyper.com; please do not send such administrative messages to the group itself. ________________________________________________________________________ From owner-hyperchem@hyper.com Wed Nov 8 17:02:42 1995 Date: Wed, 08 Nov 1995 14:05:56 +0000 (GMT) From: Paddy Kane <94970459@vax1.dcu.ie> Subject: Numbers after 'view' in hin files To: hyperchem@hyper.com Cc: support@hyper.com Hi, A colleague of mine is developing rendering software for structures optimised with HyperChem. It would help him if he knew the meaning of the numbers after 'view' when a .hin file is viewed as a text file Regards, Paddy Paddy Kane Dublin City University 94970459@vax1.dcu.ie ________________________________________________________________________ From owner-hyperchem@hyper.com Thu Nov 9 01:18:30 1995 Date: Wed, 08 Nov 95 15:53:18 BD2 From: CCATF%BRLNCC.BITNET@VTBIT.CC.VT.EDU To: hyperchem@HYPER.COM HYperchem: is the upgrade from r to 4.5 also 295.00. would youy have charge densities on unix risc6000. thank you. carlton ________________________________________________________________________ From owner-hyperchem@hyper.com Thu Nov 9 16:55:31 1995 Date: Thu, 9 Nov 95 11:46:57 -0500 From: polowin (Joel Polowin) To: Paddy Kane <94970459@vax1.dcu.ie> Subject: Re: Numbers after 'view' in hin files Cc: hyperchem@hyper.com > Date: Wed, 08 Nov 1995 14:05:56 +0000 (GMT) > From: Paddy Kane <94970459@vax1.dcu.ie> > > A colleague of mine is developing rendering software for structures > optimised with HyperChem. It would help him if he knew > the meaning of the numbers after 'view' when a .hin file is viewed > as a text file The 'view' format is described in Appendix D of the _Reference Manual_. The 'viewing-transform' matrix is used to convert the actual coordinates of the structure to the apparent coordinates; the actual coordinates are multiplied by the matrix. Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com WWW: http://www.hyper.com/ Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" (or "unsubscribe hyperchem") to hyperchem-request@hyper.com; please do not send such administrative messages to the group itself. ________________________________________________________________________ From owner-hyperchem@hyper.com Thu Nov 9 17:25:11 1995 Date: Thu, 9 Nov 95 12:14:08 -0500 From: polowin (Joel Polowin) To: hyperchem@hyper.com Subject: HyperChem texts? We've heard occasional rumours that someone has put together a textbook or class workbook that involves considerable use of HyperChem on the part of the author, or use of the software by the reader/student. Do any of you have any information about such books (apart from our own manuals, of course)? Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com WWW: http://www.hyper.com/ Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" (or "unsubscribe hyperchem") to hyperchem-request@hyper.com; please do not send such administrative messages to the group itself. ________________________________________________________________________ From owner-hyperchem@hyper.com Thu Nov 9 18:02:35 1995 Date: Thu, 9 Nov 1995 13:48:12 -0500 (EST) From: John C Goldsmith To: hyperchem@hyper.com Subject: Hardware lock? Dear Hyperchem users, I am using Hyperchem and it is installed on a network. Unfortunately, every time I try to use the program I get timed out within about five minutes. I was wondering if it is a Hardware lock problem, or could it possibly be something else. Do network versions of Hyperchem require a Hardware lock? The program runs on a cluster of Gateway computers (75-90 MHz). I remember reading a message recently on hyper.com about Gateway computers that run Hyperchem, but I don't recall the subject of the message. Is this a related problem? Thank you for your time, John ________________________________________________________________________ From owner-hyperchem@hyper.com Fri Nov 10 14:32:14 1995 Date: Fri, 10 Nov 95 11:24:04 BD2 From: CCATF%BRLNCC.BITNET@VTBIT.CC.VT.EDU To: hyperchem@hyper.com hyoperchem: what is is price upgrade from 4 to versio 4.5. do yuouy have aix verion. whihc version gives ab inito chargedensities plot. dr. ca. taft. ________________________________________________________________________ From owner-hyperchem@hyper.com Fri Nov 10 16:31:52 1995 Date: Fri, 10 Nov 95 11:18:24 -0500 From: polowin (Joel Polowin) To: John C Goldsmith Subject: Re: Hardware lock? Cc: hyperchem@hyper.com > Date: Thu, 9 Nov 1995 13:48:12 -0500 (EST) > From: John C Goldsmith > > I am using Hyperchem and it is installed on a network. Unfortunately, > every time I try to use the program I get timed out within about five > minutes. I was wondering if it is a Hardware lock problem, or could it > possibly be something else. Do network versions of Hyperchem require a > Hardware lock? The network license should time out after half an hour or so of inactivity from the mouse and keyboard. It should not time out at all if there is user activity, and it should not time out in less then about half an hour even if there is no activity. The network versions do not require a local hardware lock, which is part of the point -- there is a single hardware lock on one machine, and then the other machines get permission to run HyperChem from a license manager that remains active on the machine with the lock. If something interferes with the license manager, or the machine with the lock cannot be contacted over the network by the machines that are trying to run HyperChem, then HyperChem would stop running. We will need more information about your network, and about the warning or error messages that you see, to diagnose the problem. > The program runs on a cluster of Gateway computers (75-90 > MHz). I remember reading a message recently on hyper.com about Gateway > computers that run Hyperchem, but I don't recall the subject of the message. > Is this a related problem? The problem with the Gateway computers is that, apparently, they do not activate their parallel ports until some form of output is sent to those ports. For some reason, the software trying to communicate with the lock is not sufficient to activate the port. Sending something to a printer on a port will activate the port; after this, the lock can be contacted. Or if a printer attached to the port is already turned on when the computer is booted, the port is activated when the computer checks for attached hardware during the boot sequence. Or something like that. The problem should not be related, since HyperChem configured for network use would not need to work with an inactive port to get its license. Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com WWW: http://www.hyper.com/ Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" (or "unsubscribe hyperchem") to hyperchem-request@hyper.com; please do not send such administrative messages to the group itself. ________________________________________________________________________ From owner-hyperchem@hyper.com Wed Nov 15 15:26:43 1995 Date: Wed, 15 Nov 1995 10:04:03 -0500 (EST) From: Meg Schell To: hyperchem@hyper.com Subject: ?PowerMac Hello, Does HyperChem have a Mac version? if not is there a way to run it under the "Windows" side of a PowerMac? University of Central Florida has converted Master (i.e. 400 seat and above) Classrooms to MultiMedia with the PowerMacs and an AMX system for large screen projection and sound support. We currently have a locked Windows version of HyperChem and need to show the screen to large classes. Any one have any advice? Thank you in advance. Meg Schell University of Central Florida mschell@skynet.oir.ucf.edu ________________________________________________________________________ From owner-hyperchem@hyper.com Thu Nov 16 12:15:36 1995 Date: Thu, 16 Nov 1995 12:09:01 +0200 (WET-DST) Date-Warning: Date header was inserted by sc2a.unige.ch From: Francois Savary Subject: HYPER:Fe parameter for ZINDO/1 To: hyperchem@hyper.com Hello Joel, I am posting this question on behalf of a collegue. We are trying to calculate an complex with iron (II). (rotation barrier) When we use Zindo/1 on the all molecule there no problem for calculating a single point or a geometry optimization, but if we try to optimize only a fragment of it, the calculation is impossible. The error message tells that it the s Slater exponent of the next unselected atom (in our case the iron) is less or equal to zero, if we select the iron also, then it is the next ligand attach to the iron that has the same error message (in our case the phosphorus). If we check the zindo parameter file the Slater exponents are, of course, not less or equal to zero! any clue ? CU Francois ---------------------------------------------------------------------------- ------ Francois Savary, Ph.D. University of Bern, Institute of Inorganic Chemistry Freiestrasse 3 CH-3012 Bern Switzerland voice : +4131 631 42 37 e-mail : savary@sc2a.unige.ch savary@solar.iac.unibe.ch WWW : http://scsg9.unige.ch/eng/toc.html (in English) mentioned in "Chemistry on the Internet: the best of the Web 1995" http://scsg9.unige.ch/tabmat.html (en francais) http://scsg9.unige.ch/eng/cv.html (resume) http://scsg9.unige.ch/eng/pubdef.html (public defense of thesis) ---------------------------------------------------------------------------- ------ ________________________________________________________________________ From owner-hyperchem@hyper.com Thu Nov 16 18:09:48 1995 Date: Thu, 16 Nov 95 14:26:54 -0500 From: polowin (Joel Polowin) To: Francois Savary Subject: Re: HYPER:Fe parameter for ZINDO/1 Cc: hyperchem@hyper.com > Date: Thu, 16 Nov 1995 12:09:01 +0200 (WET-DST) > From: Francois Savary > > We are trying to calculate an complex with iron (II). (rotation barrier) > When we use Zindo/1 on the all molecule there no problem for calculating a > single point or a geometry optimization, but if we try to optimize only a > fragment of it, the calculation is impossible. The error message tells that > it the s Slater exponent of the next unselected atom (in our case the iron) > is less or equal to zero, if we select the iron also, then it is the next > ligand attach to the iron that has the same error message (in our case the > phosphorus). > If we check the zindo parameter file the Slater exponents are, of course, > not less or equal to zero! The source of the trouble is that with "mixed-mode" semi-empirical calculations, where only part of a structure is selected for semi-empirical computation, different parameters are used for atoms if there is a bond between a selected and an unselected atom. The unselected atom is treated as a "capping" atom; its parameters are taken from an extra set at the end of the parameter file, with atomic numbers given as negative numbers. The simplest solution is probably simply to delete the bond between the selected and unselected parts. The bonds are ignored by the semi-empirical calculations anyways. Afterwards, if necessary, you can reconnect the two structures. Another option would be to change the parameters for the "capping" atom. Please see the section "Mixed Quantum/Classical Model" in Chapter 11 of _Computational Chemistry_ for more details. Regards, Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com WWW: http://www.hyper.com/ Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" (or "unsubscribe hyperchem") to hyperchem-request@hyper.com; please do not send such administrative messages to the group itself. ________________________________________________________________________ From owner-hyperchem@hyper.com Fri Nov 17 18:39:46 1995 Date: Fri, 17 Nov 95 17:09 GMT-0300 To: hyperchem@hyper.com From: burton@quimor.qo.fcen.uba.ar (Gerardo Burton) X-Attachments: G:\HYPER.TXT; --=====================_816650477==_ --=====================_816650477==_ Hello! I am a postgraduate student who works with professor Gerardo Burton and I had some problems with Hyperchem's ab initio output. We are trying to modify the Hyperchem's ab initio output to a Gaussian 92's like one, but we had problems with eigenvectors. We know that Hyperchem lists the eigenvector expansion coefficients in terms of orbitals (basis functions set) and Gaussian in terms of primitives and we can't fit both outputs. The following are the things we tried to overcome the problem: We compared the coefficients of the expansion using a 6-31G* basis in the term where the coefficient of the contraction is "1" and they were different, so the coefficients of contraction might not be the problem. We tried also checking units, but the difference is not a scaling factor. We have three sample outputs of the C4H4 molecule: original Hyperchem, original Gaussian 92, and converted Hyperchem, if you need some of them, we should send them upen request. We have also a Word 2.0 for Windows document with some mathematical details which I could send you. Thanks! Eduardo M. Sproviero Organic Chemistry Department. Universidad de Buenos Aires. --=====================_816650477==_ Gerardo Burton |Departamento de Quimica Organica burton@quimor.qo.fcen.uba.ar |Facultad de Ciencias Exactas y Naturales administrador del nodo |Universidad de Buenos Aires postmaster@quimor.qo.fcen.uba.ar |Tel/Fax 54 1 788-6915 --=====================_816650477==_-- ________________________________________________________________________ From owner-hyperchem@hyper.com Mon Nov 20 14:54:54 1995 Date: Mon, 20 Nov 95 10:57:45 BD2 From: CCATF%BRLNCC.BITNET@VTBIT.CC.VT.EDU To: hyperchem@HYPER.COM Organization: UOFS To: hyperchem@hyper.com Date: Mon, 20 Nov 1995 08:46:57 GMT2 Subject: No available licenses! Please help I use a copy of HYPERCHEM with a hardware lock. Suddenly when I attempt to load a file the following message appears:" Attemting to aquire a license to run HYERCHEM" and then a box appears with the message "No available licenses. Try again later" Trying again later doesn't work! I suspect that the hardware lock has broken or something. The local supplier wants me to send the damaged? hardware lock to him and then wants to send it overseas for replacement! Is this usually the procedure or is the local supplier suppose to carry replacement stock? I live in South Africa and this procedure is going to take too long! Another thing, how can I be sure it is indeed the lock? Thank you very much Deon Steyn ________________________________________________________________________ From owner-hyperchem@hyper.com Mon Nov 20 15:06:46 1995 From: "GRAHAM WILLS-JOHNSON" Organization: RMIT Applied Physics To: hyperchem@hyper.com Date: Mon, 20 Nov 1995 10:09:16 EST-10 Subject: File conversion routines (freeware) TO: All HyperChemists File Conversion Routines etc: freeware. -------------------------------------- 5 routines which have been written to take care of various file-use tasks which have cropped up in a HyperChem context have been collected together into a single .exe file and can be supplied on an "as-is", freeware basis by e-mailing me at the address below. The routines: (1) Convert .hin files to Unichem (CRAY) format. (2) Write Unichem .txtM charges and co-ordinates back into HyperChem .hin files. (3) Break up very long Hyperchem .log files into 15,000-line segments for input to ASCII editors which cannot handle the entire thing. (4) Extract amplitudes of vibration of individual atoms from data in HyperChem .log files. (5) Write .scr files to establish, or re-establish during iterative processing, alpha and beta backbone regions in proteins. e-mail: rcmwj@bunyip.ph.rmit.edu.au Graham Wills-Johnson Department of Applied Chemistry R M I T Melbourne Australia. ________________________________________________________________________ From owner-hyperchem@hyper.com Mon Nov 20 19:50:58 1995 Date: Mon, 20 Nov 95 16:47:07 -0500 From: polowin (Joel Polowin) To: "Deon Steyn" Subject: Re: No available licenses! Cc: hyperchem@hyper.com > From: "Deon Steyn" > Date: Mon, 20 Nov 1995 08:46:57 GMT2 > > I suspect that the hardware lock has broken or something. > > The local supplier wants me to send the damaged? > hardware lock to him and then wants to send it > overseas for replacement! Is this usually the > procedure or is the local supplier suppose to carry > replacement stock? I live in South Africa and this procedure is > going to take too long! This is indeed the usual procedure; the local supplier is not necessarily supposed to carry extra stock, and certainly not a supply of the locks. They might be able to loan you a lock out of one of their HyperChem packages, and they may well have stock of complete packages. It might also be possible to work out something whereby we would send you a lock and invoice you for it, and cancel the invoice on receipt of the old lock. Please contact us directly if this is necessary. > Another thing, how can I be sure it is indeed the lock? That's the right question to ask -- it is *extremely* rare for a lock to stop working; I think that every complaint of a "lock failure" that I have had to deal with has turned out to be the result of a change in system configuration which a lock replacement would not have fixed. The simplest way to check is to install HyperChem on a different computer using the same lock. It is usually a good idea to do this on a computer that has not been configured by the same person who is in charge of the first one, since if that person has set up configuration options strangely on one system, s/he might have done the same thing with another. A better test, if it can be managed, is to find someone else near you who has HyperChem running properly -- then you can get a good test just by exchanging locks. If there isn't someone in your department/group/whatever who is using HyperChem, your dealer might be able to put you in touch with someone nearby. The dealer should also be able to try out your lock on their own systems, since they have their own copy of the software to work with. Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com WWW: http://www.hyper.com/ Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" (or "unsubscribe hyperchem") to hyperchem-request@hyper.com; please do not send such administrative messages to the group itself. ________________________________________________________________________ From owner-hyperchem@hyper.com Tue Nov 21 14:14:17 1995 Date: Mon, 20 Nov 1995 23:23:07 +0000 (GMT) From: Paddy Kane <94970459@vax1.dcu.ie> Subject: Molecular Mechanics To: hyperchem@hyper.com, support@hyper.com Cc: chemistry@infomeister.osc.edu Hi, I am a HyperChem user and I have two questions about molecular mechanics (MM): I recently asked the following question > While I know that the energies obtained in an MM calculation have > no absolute meaning, would the difference in energies of two > optimized conformations of the same complex have any meaning? If > so, what kind of energy are we talking about? What I wanted to know but did not specifically ask (typical of the way I ask questions!!!!!) is that if I have two different complexes where the ligand is the same but the ion is different what is the significance of the difference in energy resulting from an (MM) optimization? The reason that I ask is that I obtained the following energies from MM optimizations for complexes of the same ligand but with different ions: Energy/ (kcal / mol) Li+ -190.6 Na+ -171.2 K+ -150.8 We have found experimentally that the ligand is selective for sodium over magnesium; so I would have expected to have obtained a lower energy for the sodium complex. So *IF* MM optimization energies are not a reliable indicator of selectively what exactly is the significance of the above difference of 63 kcal / mol? The above optimizations were carried out by assigning the atom types to the metals published by Grootenhuis and Kollman, JACS., 1989, 111, 2152-2158. However I am not aware of the existence of atom types in the case of Group 2 metals and so I propose to use Noble Gas atoms as substitutes with charges of 2+ but I am not certain as to what atom types to use. Should I use the Noble Gas atom types that are part of the MM+ force field or should I leave the atom type as **. Regards, Paddy Paddy Kane E.mail: 94970459@vax1.dcu.ie School of Chemical Sciences Dublin City University Dublin Ireland ________________________________________________________________________ From owner-hyperchem@hyper.com Tue Nov 21 19:11:56 1995 Date: Tue, 21 Nov 1995 10:59:49 -0800 From: emcgoran@ewu.edu (Ernie McGoran) Subject: Modifying/importing Spartan files To: hyperchem@hyper.com I have generated some ab initio transition states in Spartan 3.1 which I have exported as .mol files. These files have been edited to match the .mol format used in HyperChem (the coordinate field were adjusted to be 10 characters wide, and extra zeros were added in empty fields that seemed to need them). The edited files are properly read by HyperChem all the way through the coordinate field and partially through the bond table when I get an error message: "Unknown bond type 9 at line 29." Does anyone have an idea of what might be going on here? The bond table for .ml2 files looks somewhat different, but I haven't edited the coordinate field exported by Spartan to a .ml2 HyperChem compatible format yet to see if this would be a better approach. Does anyone have any recommendations on the best way to convert Spartan files to files that can be opened in HyperChem. I have not found MacBabel or Babel, running on a UNIX platform, to be useful. Thanks. Ernie McGoran, Ph. D. | Phone: (509) 359-7931 Dept. of Chem./Biochem. MS 74 | FAX: (509) 359-6937 Eastern Washington University | email: emcgoran@ewu.edu Cheney, WA 99004 ________________________________________________________________________ From owner-hyperchem@hyper.com Wed Nov 22 20:26:20 1995 Date: Wed, 22 Nov 95 17:16:36 -0500 From: polowin (Joel Polowin) To: emcgoran@ewu.edu (Ernie McGoran) Subject: Re: Modifying/importing Spartan files Cc: hyperchem@hyper.com > Date: Tue, 21 Nov 1995 10:59:49 -0800 > From: emcgoran@ewu.edu (Ernie McGoran) > > I have generated some ab initio transition states in Spartan 3.1 > which I have exported as .mol files. These files have been edited > to match the .mol format used in HyperChem (the coordinate field > were adjusted to be 10 characters wide, and extra zeros were added in > empty fields that seemed to need them). The edited files are properly > read by HyperChem all the way through the coordinate field and > partially through the bond table when I get an error message: > "Unknown bond type 9 at line 29." Does anyone have an idea of what > might be going on here? I can't really tell without looking at the file in question. At a guess, it might refer to a non-standard bond type; I don't know what this type is supposed to represent. I haven't had any reports of people needing to edit .MOL files from other software for reading into HyperChem. The zero- filled fields aren't necessary -- they're there because of a bug in the routine that writes that format from HyperChem, and there's a utility on our WWW page which strips them out so that our .MOL files can be read by other software. (It's in the software archive under 'other'; you can get it by ftp from ftp.hyper.com as /pub/other/hcmolfix.exe or with a WWW browser from ftp://www.hyper.com/pub/other/hcmolfix.exe .) Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com WWW: http://www.hyper.com/ Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" (or "unsubscribe hyperchem") to hyperchem-request@hyper.com; please do not send such administrative messages to the group itself. ________________________________________________________________________ From owner-hyperchem@hyper.com Mon Nov 27 16:55:00 1995 Date: Mon, 27 Nov 1995 17:16:05 +0000 (GMT) From: Paddy Kane <94970459@vax1.dcu.ie> Subject: Angles and Presentations To: hyperchem@hyper.com Cc: support@hyper.com Hi HyperChemers, I would be much obliged if anyone could answer the following questions. Firstly, how can I measure the angle of inclination between the planes containing two benzene rings in a molecule? Secondly, with regard to the presentations module of Chemplus: a) If I am viewing a molecule in the main Hyperchem window and I choose Display/Presentations, I get an error message saying "Query-value: Unknown variable 'atomic number' " b) If I click on an atom with the pointer select tool the whole molecule is selected rather than just the atom pointed to Regards, Paddy Paddy Kane E.mail: 94970459@vax1.dcu.ie School of Chemical Sciences Dublin City University Dublin Ireland ________________________________________________________________________ From owner-hyperchem@hyper.com Mon Nov 27 20:36:04 1995 Date: Mon, 27 Nov 95 17:44:11 -0500 From: polowin (Joel Polowin) To: Paddy Kane <94970459@vax1.dcu.ie> Subject: Re: Angles and Presentations Cc: hyperchem@hyper.com > Date: Mon, 27 Nov 1995 17:16:05 +0000 (GMT) > From: Paddy Kane <94970459@vax1.dcu.ie> > > I would be much obliged if anyone could answer the following > questions. Firstly, how can I measure the angle of inclination > between the planes containing two benzene rings in a molecule? There is no simple way to do this. If you name one of the rings as PLANE, then you can add an unconnected atom to the system, select it so that its coordinates are displayed, use Edit/Reflect to reflect it through plane, unselect it, and select it again to get its new coordinates. The two sets of coordinates will define a line perpendicular to that plane. Repeating this for the second ring will give you a second line. Calculating the angle between the two lines, which is also the angle between the two planes, is a matter of (relatively) straightforward algebra using the cross product of the vectors. > Secondly, with regard to the presentations module of Chemplus: > a) If I am viewing a molecule in the main Hyperchem window and I > choose Display/Presentations, I get an error message saying > "Query-value: Unknown variable 'atomic number' " What have you changed since the software worked? If you have switched to Windows 95, the problem is that Win'95 should not be installed on top of an existing copy of Windows; if this happens, it appears that a built-in Windows function for text comparison gets confused, and HyperChem is not able to recognise some script commands. In general, getting rid of all of the old Windows files *before* installing Win'95 seems to solve the problem. If necessary, so does deleting all Win'95 files (and any remaining Windows files) and re-installing Win'95. You should reboot your computer so that all the new settings come into effect. We are still looking for a more elegant solution to the problem. > b) If I click on an atom with the pointer select tool the whole > molecule is selected rather than just the atom pointed to If this is with HyperChem, you need to look up the options for the Selection tool in the manual. If this is with ChemPlus -- it's impossible; the Selection tool in ChemPlus doesn't select molecules. It selects an atom if the pointer is on it; or it will select everything if the pointer is not on an atom. I might guess that you are rendering atoms with sufficiently large radii that although you think the pointer is on an atom, the pointer is far enough from the atomic centre that ChemPlus sees it as pointing to the background. Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com WWW: http://www.hyper.com/ Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" (or "unsubscribe hyperchem") to hyperchem-request@hyper.com; please do not send such administrative messages to the group itself. ________________________________________________________________________ From owner-hyperchem@hyper.com Tue Nov 28 14:02:39 1995 Date: Tue, 28 Nov 1995 14:23:14 UTC+0100 From: "Jose G. de la Campa" Subject: about SGI version To: hyperchem@hyper.com We have recently purchased the Silicon Graphics version of Hyperchem and compared it with the PC version we had. Pc version runs in Pentium 90 MHz with 32 megs of RAM under Windows 95. SGI version runs in a Silicon Graphics Indigo 2 with 64megas of RAM. We have used exactly the same molecule in both cases, prepared with the model builder and transferred from one computer to the other, to be sure that no differences of the initial structure exist. If we compare speeds with semiempirical or ab-initio methods, the Silicon Graphics runs about 3 times faster than the Pentium, but if we use molecular mechanics (MM+) the order is reversed, and the Pentium is about 3 times faster than the Silicon Graphics, what is unexpected and abnormal. The only thing we can conclude is that the algoritms for molecular mechanics are not well written in the SGI version. As most of us are moving to the SGI version to have an increase in speed, this result is very discouraging. Have you any solution to this problem? Sincerely yours Jose G. de la Campa Instituto de Ciencia y Tecnologia de Polimeros Madrid, Spain ________________________________________________________________________ From owner-hyperchem@hyper.com Tue Nov 28 14:08:24 1995 To: hyperchem@hyper.com Organization: Institute Phisi s of Semiconductors From: max@spin.kiev.ua (Kolesnik S.P.) Date: Tue, 28 Nov 95 00:13:28 -0500 (EST) Dear Sirs! We would like to ask you to give us information about HyperChem program price. Please, inform us in the shortest pos- sible time. Yours sincerely T.L.Petrenko My e-mail: class@semicond.kiev.ua or e-mail: max%spin.kiev.ua@relcom.kiae.su ________________________________________________________________________ From owner-hyperchem@hyper.com Tue Nov 28 19:03:24 1995 Date: Tue, 28 Nov 95 15:53:38 -0500 From: polowin (Joel Polowin) To: hyperchem@hyper.com Subject: UNIX back ends and Andrew File Server One of our customers is interested in using one of our UNIX computational back-end modules for the IBM R6000, but is concerned because his department is using the "Andrew File Server" (AFS). Their system operator has reported previous trouble with Windows applications that interact with that system. I was wondering if any of you had experience with that system and could comment on this matter? Thanks for any info! Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com WWW: http://www.hyper.com/ Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" (or "unsubscribe hyperchem") to hyperchem-request@hyper.com; please do not send such administrative messages to the group itself. ________________________________________________________________________ From owner-hyperchem@hyper.com Wed Nov 29 17:26:08 1995 Date: Wed, 29 Nov 95 13:22:55 -0500 From: polowin (Joel Polowin) To: hyperchem@hyper.com Subject: Re: File conversion routines (freeware) > From: "GRAHAM WILLS-JOHNSON" > Date: Mon, 20 Nov 1995 10:09:16 EST-10 > > File Conversion Routines etc: freeware. > -------------------------------------- > > 5 routines which have been written to take care of various > file-use tasks which have cropped up in a HyperChem context > have been collected together into a single .exe file and > can be supplied on an "as-is", freeware basis by e-mailing > me at the address below. The routines: > > (1) Convert .hin files to Unichem (CRAY) format. > (2) Write Unichem .txtM charges and co-ordinates > back into HyperChem .hin files. > (3) Break up very long Hyperchem .log files into > 15,000-line segments for input to ASCII editors > which cannot handle the entire thing. > (4) Extract amplitudes of vibration of individual > atoms from data in HyperChem .log files. > (5) Write .scr files to establish, or re-establish > during iterative processing, alpha and beta > backbone regions in proteins. I've put Graham's utility onto our ftp server, ftp.hyper.com, in the directory /pub/other . It can also be grabbed from our WWW server ( http://www.hyper.com ) on the Software Archives (Other Software) page. Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com WWW: http://www.hyper.com/ Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" (or "unsubscribe hyperchem") to hyperchem-request@hyper.com; please do not send such administrative messages to the group itself. ________________________________________________________________________ From owner-hyperchem@hyper.com Thu Nov 30 05:58:27 1995 Date: Thu, 30 Nov 1995 15:38:07 +0900 From: Takuya Hayashi To: hyperchem@hyper.com Subject: Trouble Dear Sir(Ma'am), I have a problem with your product, HyperChem 4.5. I'm trying to use it with NEC's 9821Bp(486DX2/66,14M RAM), but there's no parallel port to connect the hardware lock included in the package. Only RS-232C port uses the 25pin connector, and the parallel port has different type of pins. I asked to the shop if there's some adapter to convert the connector, but the answer was no. Please tell me what I should do to let the software run on my PC. Regards, Takuya HAYASHI hayashi@mm.t.u-tokyo.ac.jp Dept. of Materials Science, University of Tokyo, JAPAN ________________________________________________________________________ From owner-hyperchem@hyper.com Thu Nov 30 18:56:52 1995 Date: Thu, 30 Nov 95 15:52:52 -0500 From: polowin (Joel Polowin) To: Takuya Hayashi Subject: Re: Trouble Cc: hyperchem@hyper.com > Date: Thu, 30 Nov 1995 15:38:07 +0900 > From: Takuya Hayashi > > I have a problem with your product, HyperChem 4.5. > I'm trying to use it with NEC's 9821Bp(486DX2/66,14M RAM), > but there's no parallel port to connect the hardware lock > included in the package. Only RS-232C port uses the 25pin > connector, and the parallel port has different type of > pins. I asked to the shop if there's some adapter to > convert the connector, but the answer was no. > Please tell me what I should do to let the software > run on my PC. There are two options. One is to install a parallel port in your computer, if you have an expansion slot that is not in use. These boards are (I am told) not expensive, costing perhaps US$25. The other option, if your computer is on a network, would be to change the stand-alone version of HyperChem for a one-license network version. (There is no cost for that upgrade except the shipping cost to exchange the lock.) With the network version, the hardware lock and a license manager are installed on any PC (with a parallel port) on the network, and when the software is started it gets its permission to run from the machine with the lock on it.. Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com WWW: http://www.hyper.com/ Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" (or "unsubscribe hyperchem") to hyperchem-request@hyper.com; please do not send such administrative messages to the group itself.