From hyper!slee@autodesk.com Tue Aug 3 15:24:50 1993 From: hyper!slee@autodesk.com (Thomas Slee) Subject: Re: Hardware Lock To: autodesk!jerome%halcyon.com@netcom.com (Jerome Graham) Date: Tue, 3 Aug 93 14:07:42 EDT Cc: autodesk!hyperchem@netcom.com (HyperChem e-mail group) Jerome Graham writes... | | Hello, | | I have the locked version of HyperChem. A question has come to mind after | reading the manual on how to install the hardware lock. The manual says | specifically: | | "Do not turn a peripheral device on or off while it is connected to your | computer; this causes hardware lock failure." | | I'm worried simply because accidents happen. By hardware lock failure, | does the manual mean the lock is ruined and will require purchase of | another package, or does it mean it will not be damaged at all but will be, | in effect, turned off? | | Besides, if I can't turn a peripheral device on or off while it is | connected to my computer, how am I supposed to print anything from | HyperChem at all? (My printer is connected to the parallel port.) | | Is this poor wording in the manual? | | Thanks for your help. | | Jerome | jerome@halcyon.com | We have had several people ask us this. Here is my (personal opinion only at this stage) answer. I have turned printers on and off while connected to my computer vi a the hardware lock frequently, and have experienced no problems at all. I talked to somebody at Rainbow Technologies (who manufacture the lock) about it, and they too have done this frequently with no problems. However, when devices are turned on and off it does send a small current through the cable. That is what the writer was concerned about. I have talked to folks about when this wording got put into the manual, but the writer of that part is no longer working with Autodesk, and I'm afraid its origins are already losts in the mists of not-so-distant history. At this stage, I think if anything did go wrong I could get you a replacement lock. Anybody out there know more about practical electronics than I do? (Not difficult). Tom -- Tom Slee Hypercube, Inc., #7-419 Phillip St., Waterloo, Ont. N2L 3X2 Internet: slee@hyper.com Tel. (519) 725-4040 ________________________________________________________________________ From bodkin.ucg.ie!XRASIMMIE@netcom.com Thu Aug 5 20:04:17 1993 Date: Thu, 5 Aug 1993 14:53 GMT From: John MacDonald Simmie Subject: hyperchem on a LAN / lock on server To: hyperchem@autodesk.com We want to run HyperChem on a PC LAN (NOVELL) but our computer services people are unhappy about installing the hardware locks on individual PCs on the basis that if there is an icon onscreen it should work --- they prefer to install a lock on the server and limit the number of users according to the licenses ... Is this currently possible or is it on the horizon or what? Thanks, John ------------------------------------------------- Dr. John M. Simmie Chemistry Department Roinn na Ceimice University College Colaiste na hOllscoile Galway Gaillimh Ireland Eire Fax: (+353)-91-25700 Fsn:(+353)-91-50388 ------------------------------------------------- XRASIMMIE@BODKIN.UCG.IE ________________________________________________________________________ From cgl.ucsf.EDU!shafer@netcom.com Fri Aug 6 06:13:22 1993 Date: Thu, 5 Aug 93 13:12:29 -0700 From: shafer@cgl.ucsf.edu (Dick Shafer) To: hyperchem@autodesk.com Subject: Hyperchem release 2 for Windows Cc: shafer@cgl.ucsf.EDU Dear fellow users....I have just started using Hyperchem and have found several minor problems: 1. If you build a DNA double helix and save as a pdb file, the sugar-phosphate connectivity in the complementary strand is incorrect. This only occurs in pdb form, no problen in HIN format. 2. When building peptides in the beta sheet conformation, the phi, psi angles used by hyperchem..180, 180 are also incorrect (-140, 135 seem to work correctly). Does anyone know if these have been fixed in release 3 for windows?? Dick Shafer internet: shafer@cgl.ucsf.edu ________________________________________________________________________ From fs.sciences.WLU.EDU!DESJARDI.S@netcom.com Sat Aug 7 06:31:19 1993 To: hyperchem@autodesk.com From: "Dr. Steven Desjardins" Organization: Washington & Lee University Date: Fri, 6 Aug 1993 08:06:35 EDT Subject: 3-D orbitals Are there plans (in a future release) to have hyperchem render 3-D images of orbitals, such as the CaCHE or Spartan software? I realize it would be time consuming to allow real time rotation of these orbitals (since PC's don't have a z buffer), but since we have to redraw the contour plots anyway when the molecule is moved, this would still be useful. Steven G. Desjardins Department of Chemistry Washington and Lee University Lexington VA 24450 (703) 463-8873 ________________________________________________________________________ From hyper!slee@autodesk.com Sat Aug 7 06:35:25 1993 From: hyper!slee@autodesk.com (Thomas Slee) Subject: Re: Hyperchem release 2 for Windows To: autodesk!hyperchem@netcom.com (HyperChem e-mail group) Date: Fri, 6 Aug 93 9:18:59 EDT Dick Shafer writes... | | 1. If you build a DNA double helix and save as | a pdb file, the sugar-phosphate connectivity | in the complementary strand is incorrect. This | only occurs in pdb form, no problem in HIN format. This is fixed in release 3. | | 2. When building peptides in the beta sheet | conformation, the phi, psi angles used by | hyperchem..180, 180 are also incorrect | (-140, 135 seem to work correctly). There are several beta sheet conformations available: we just have the extended beta sheet (180, -180). The parallel and antiparallel beta sheets are not present as buttons (Release 3 is the same). | Dick Shafer | internet: shafer@cgl.ucsf.edu Tom Slee -- Tom Slee Hypercube, Inc., #7-419 Phillip St., Waterloo, Ont. N2L 3X2 Internet: slee@hyper.com Tel. (519) 725-4040 ________________________________________________________________________ From pembvax1.pembroke.edu!REISSNER@netcom.com Sat Aug 7 06:36:55 1993 Date: Fri, 06 Aug 1993 17:14:56 EDT From: REISSNER@pembvax1.pembroke.edu To: hyperchem@autodesk.com Cc: REISSNER@pembvax1.pembroke.edu Subject: Re: Hyperchem release 2 for Windows Hi Dick Shafer 1. Release 3 flags connectivity errors reading a pdb file for a DNA double helix saved in that format (with the save connectivity flag set), but these "BAD CONECT RECORD" errors are not reflected in any sugar-phosphate structural problems I can see. 2. I did a dodecaglycine in Release 3's default beta sheet mode, then a second in your phi=-140, psi=135 form. The latter configuration minimized (Amber force field) to 179 degree dihedral angles. A pair of these minimands themselves formed an anti-parallel beta strand with the corresponding minimization, with dihedral angle changes of no more than a couple of degrees. My checks are surely quick and cursory, are there deeper lurking flaws? Also, does anybody have some tutorial material/other good examples on DDE exchanges and the use of Excel with HC, before I reinvent the wheel cobbling what is available with the programs' documentation? -john John Reissner Pembroke State University Pembroke NC 28358 USA reissner@pembvax1.pembroke.edu reissner@pembvax1.bitnet (919)521-6425 ________________________________________________________________________ From psipsy.uct.ac.za!CHUCK@netcom.com Tue Aug 10 10:58:17 1993 To: hyperchem@autodesk.com From: "Charles Marais" Date: 10 Aug 93 09:25:20 SAST-2 Subject: General protection fault Hi All We're trying to get Hyperchem for windows to produce a vibrational spectrum for (Me5Cp)Fe(CO)(CO)(butyl) using zindo/s. We're using a .HIN file prepared from xtallographic data, but on a 486 with 16 megs of ram, the program produces a GP fault after crunching for a LONG time. Can anyone help ? I've included the .HIN below. Thanks Charles forcefield amber sys 0 view 40 0.1882976 58.1335 18.1335 -0.1844555 0.9165488 -0.3548444 - 0.8235323 -0.3411906 -0.4531925 -0.5364426 0.208632 0.817742 - 0.429924 0.2134918 -58.5222 mol 1 atom 1 - Fe ** - 0 0 0 0 8 2 s 18 s 19 s 20 s 21 s 22 s 43 s 44 s vel 1 0 0 0 atom 2 - C ** - 0 0 0 -2.069 4 1 s 3 s 4 s 5 s vel 2 0 0 0 atom 3 - H ** - 0 0.956 0 -2.362 1 2 s vel 3 0 0 0 atom 4 - H ** - 0 -0.438 0.85 -2.36 1 2 s vel 4 0 0 0 atom 5 - C ** - 0 -0.688 -1.122 -2.806 4 2 s 6 s 7 s 8 s vel 5 0 0 0 atom 6 - H ** - 0 -0.262 -1.986 -2.539 1 5 s vel 6 0 0 0 atom 7 - H ** - 0 -1.653 -1.131 -2.544 1 5 s vel 7 0 0 0 atom 8 - C ** - 0 -0.6 -0.981 -4.338 4 5 s 9 s 10 s 11 s vel 8 0 0 0 atom 9 - H ** - 0 0.365 -1 -4.604 1 8 s vel 9 0 0 0 atom 10 - H ** - 0 -1.001 -0.105 -4.605 1 8 s vel 10 0 0 0 atom 11 - C ** - 0 -1.327 -2.091 -5.062 4 8 s 12 s 13 s 14 s vel 11 0 0 0 atom 12 - H ** - 0 -0.944 -2.969 -4.774 1 11 s vel 12 0 0 0 atom 13 - H ** - 0 -2.296 -2.054 -4.817 1 11 s vel 13 0 0 0 atom 14 - C ** - 0 -1.192 -1.97 -6.587 4 11 s 15 s 16 s 17 s vel 14 0 0 0 atom 15 - H ** - 0 -1.725 -2.705 -7.004 1 14 s vel 15 0 0 0 atom 16 - H ** - 0 -0.231 -2.066 -6.845 1 14 s vel 16 0 0 0 atom 17 - H ** - 0 -1.537 -1.086 -6.906 1 14 s vel 17 0 0 0 atom 18 - C ** - 0 -0.079 1.163 1.749 4 1 s 19 s 22 s 23 s vel 18 0 0 0 atom 19 - C ** - 0 -0.11 2.016 0.586 4 1 s 18 s 20 s 27 s vel 19 0 0 0 atom 20 - C ** - 0 1.087 1.821 -0.107 4 1 s 19 s 21 s 31 s vel 20 0 0 0 atom 21 - C ** - 0 1.825 0.824 0.605 4 1 s 20 s 22 s 35 s vel 21 0 0 0 atom 22 - C ** - 0 1.134 0.429 1.727 4 1 s 21 s 18 s 39 s vel 22 0 0 0 atom 23 - C ** - 0 -1.119 1.106 2.822 4 18 s 24 s 25 s 26 s vel 23 0 0 0 atom 24 - H ** - 0 -2.055 1.296 2.527 1 23 s vel 24 0 0 0 atom 25 - H ** - 0 -0.791 1.858 3.396 1 23 s vel 25 0 0 0 atom 26 - H ** - 0 -1.1 0.255 3.345 1 23 s vel 26 0 0 0 atom 27 - C ** - 0 -1.174 3.014 0.27 4 19 s 28 s 29 s 30 s vel 27 0 0 0 atom 28 - H ** - 0 -2.009 2.891 0.806 1 27 s vel 28 0 0 0 atom 29 - H ** - 0 -1.401 3.025 -0.704 1 27 s vel 29 0 0 0 atom 30 - H ** - 0 -0.742 3.881 0.521 1 27 s vel 30 0 0 0 atom 31 - C ** - 0 1.537 2.622 -1.305 4 20 s 32 s 33 s 34 s vel 31 0 0 0 atom 32 - H ** - 0 2.163 2.124 -1.906 1 31 s vel 32 0 0 0 atom 33 - H ** - 0 1.959 3.486 -1.028 1 31 s vel 33 0 0 0 atom 34 - H ** - 0 0.685 2.809 -1.793 1 31 s vel 34 0 0 0 atom 35 - C ** - 0 3.223 0.34 0.155 4 21 s 36 s 37 s 38 s vel 35 0 0 0 atom 36 - H ** - 0 3.392 0.515 -0.814 1 35 s vel 36 0 0 0 atom 37 - H ** - 0 3.34 -0.635 0.345 1 35 s vel 37 0 0 0 atom 38 - H ** - 0 3.869 0.868 0.707 1 35 s vel 38 0 0 0 atom 39 - C ** - 0 1.6 -0.528 2.79 4 22 s 40 s 41 s 42 s vel 39 0 0 0 atom 40 - H ** - 0 0.819 -0.92 3.276 1 39 s vel 40 0 0 0 atom 41 - H ** - 0 2.149 0.016 3.425 1 39 s vel 41 0 0 0 atom 42 - H ** - 0 2.161 -1.265 2.413 1 39 s vel 42 0 0 0 atom 43 - C ** - 0 0.498 -1.666 -0.011 2 1 s 45 t vel 43 0 0 0 atom 44 - C ** - 0 -1.731 -0.266 0.012 2 1 s 46 t vel 44 0 0 0 atom 45 - O ** - 0 0.871 -2.755 0.062 1 43 t vel 45 0 0 0 atom 46 - O ** - 0 -2.857 -0.44 -0.004 1 44 t vel 46 0 0 0 endmol 1 Charles Marais Department of Chemistry UCT Private Bag Rondebosch chuck@uctvax.uct.ac.za South Africa 7700 chuck@psipsy.uct.ac.za ------------------------------------------------------------------ ________________________________________________________________________ From pellucidar.pnl.gov!d3f012@netcom.com Tue Aug 10 16:56:07 1993 Date: Tue, 10 Aug 93 08:28:07 -0700 From: d3f012@pellucidar.pnl.gov Subject: vibrational spectrum with INDO/s To: hyperchem@autodesk.com Charles Marais askes about calculating vibrational spectra with Hyperchem's INDO/s.... I would not recommend using INDO/s for either geometries or vibrational spectra. The functional form of the matrix elements in INDO/s as well as the paramters are not meant for geometry optimization. The method was designed and paramterized for vertical excitation energies, using singles-only CI (TDA approximation), on excited states less than ~70,000 cm-1 in energy. There is a non-spectroscopic INDO that is perhaps what you are referring to. That is just INDO1. INDO1 does treat the 2-center 2-electron and core-core repulsion terms more realistically, and hence, has been used successfully for geometries. To my knowledge INDO1 and SINDO are the only widely used semiempirical methods that can handle transition metal containing systems. However, note that these are both INDO-level use of the zero differential overlap approximation. Thus all 2-center terms in the fock matrix must be spherically averaged. You may find cases where INDO-level methods cannot adequately describe geometries due to the lack of 2-center orbital anistropies that cannot be treated at this level of ZDO, among other shortcommings. Still, Zerner's INDO1 (as implemented in HyperChem, ZINDO, and Argus) does in general do a pretty good job on transition metal systems. Beware of INDO-level theories to want to form small rings. For example, INDO1 prefers D3h ozone to C2V. Hope this helps. Mark Thompson ************************************************************************** Mark A. Thompson Sr. Research Scientist email: d3f012@pnlg.pnl.gov Molecular Science Research Center FAX : 509-375-6631 Pacific Northwest Laboratory voice: 509-375-6734 PO Box 999, Mail Stop K1-90 Richland, WA. 99352 Argus available via anonymous ftp from pnlg.pnl.gov (130.20.64.11) (in the argus directory). Download the README file first. Disclaimer: The views expressed in this message are solely my own and do not represent Battelle Memorial Institute, Pacific Northwest Laboratory, or any of its clients. ************************************************************************** ________________________________________________________________________ From hyper!slee@autodesk.com Tue Aug 10 17:18:29 1993 From: hyper!slee@autodesk.com (Thomas Slee) Subject: Re: vibrational spectrum with INDO/s To: autodesk!hyperchem@netcom.com (HyperChem e-mail group) Date: Tue, 10 Aug 93 14:44:27 EDT Dear hyperchemists, Mark Thompson has discussed some of the theoretical sides of Chuck Marais' posting. I should address the software aspect. The General Protection Fault he found has been found by a couple of others recently. It is a bug that occurs on doing vibrational calculations on large systems (the point seems to be on the order of 100 orbitals). What happens is that after the calculation is all done (as he says, this takes a long time on a system of this size) a 64K memory limit is hit during the sending of the spectrum back to the front end from NDO, resulting in the crash. There is no immediate workaround, but if anybody does run up against this bug I would be happy (depending on demand!) to run a few calculations on the development version, in which this bug is fixed. Chuck: I'll send you a script with the spectrum in it in a day or two. Tom Slee ________________________________________________________________________ From hyper!slee@autodesk.com Tue Aug 10 17:24:09 1993 From: hyper!slee@autodesk.com (Thomas Slee) Subject: Re: 3-D orbitals To: autodesk!hyperchem@netcom.com (HyperChem e-mail group) Date: Tue, 10 Aug 93 14:50:08 EDT Dr. Steven Desjardins writes... | | Are there plans (in a future release) to have hyperchem render 3-D | images of orbitals, such as the CaCHE or Spartan software? I realize | it would be time consuming to allow real time rotation of these | orbitals (since PC's don't have a z buffer), but since we have to | redraw the contour plots anyway when the molecule is moved, this | would still be useful. | I'm not able to say what will or will not be in future releases, (it is Autodesk policy, by which I am bound in this context, not to discuss future releases of any of their products publicly). However, 3D orbital renderings have certainly been one of the most requested features for future releases of HyperChem, and is prominent on the wishlist that sits in front of those making the decisions. Steven Desjardins request will add a bit more weight to that item. Tom Slee -- Tom Slee Hypercube, Inc., #7-419 Phillip St., Waterloo, Ont. N2L 3X2 Internet: slee@hyper.com Tel. (519) 725-4040 ________________________________________________________________________ From williams.edu!Dennis.M.Dalton@netcom.com Tue Aug 10 21:14:53 1993 Date: Tue, 10 Aug 1993 14:58:51 -0400 To: hyperchem@autodesk.com From: Dennis.M.Dalton@williams.edu Subject: Re: General protection fault >Hi All > >We're trying to get Hyperchem for windows to produce a vibrational >spectrum for (Me5Cp)Fe(CO)(CO)(butyl) using zindo/s. We're using >a .HIN file prepared from xtallographic data, but on a 486 with 16 >megs of ram, the program produces a GP fault after crunching for a >LONG time. > >Can anyone help ? I've included the .HIN below. > >Thanks > >Charles > >forcefield amber >sys 0 >view 40 0.1882976 58.1335 18.1335 -0.1844555 0.9165488 -0.3548444 - >0.8235323 -0.3411906 -0.4531925 -0.5364426 0.208632 0.817742 - >0.429924 0.2134918 -58.5222 >mol 1 >atom 1 - Fe ** - 0 0 0 0 8 2 s 18 s 19 s 20 s 21 s 22 s 43 s 44 s >Charles Marais >Department of Chemistry >UCT Private Bag >Rondebosch chuck@uctvax.uct.ac.za >South Africa 7700 chuck@psipsy.uct.ac.za >------------------------------------------------------------------ Charles, I've had a couple of problems with Hyperchem 3.0 when it comes to organometallic molecules. I've found that Hyperchem will not run calculations on organometallics when the ATOM TYPE parameter is not included in the .hin file (as is the case in your .hin file). Notice the two stars (**) following the Fe lablel; you need to replace those with the ATOM TYPE. I know for a fact that the program will not run any semi-emperical calculations with the parameter missing, although there may be additional problems with your .hin file. Let me know if this works. Good Luck. Dennis M. Dalton dennis.m.dalton@williams.edu Department of Chemistry Williams College Williamstown, MA 01267 USA phone (413) 597-2387 fax (413) 597-4116 ________________________________________________________________________ From hyper!hurst@autodesk.com Wed Aug 18 15:21:59 1993 Date: Wed, 18 Aug 93 12:08:18 -0400 From: hyper!hurst@autodesk.com (Graham Hurst) To: Dennis.M.Dalton@williams.edu, autodesk!hyperchem@netcom.com Subject: Re: General protection fault Cc: slee@autodesk.com Hi Dennis, You wrote (in a reply to a bug report from Charles Marais): > I've had a couple of problems with Hyperchem 3.0 when it comes to > organometallic molecules. I've found that Hyperchem will not run > calculations on organometallics when the ATOM TYPE parameter is not > included in the .hin file (as is the case in your .hin file). Notice the > two stars (**) following the Fe lablel; you need to replace those with the > ATOM TYPE. I know for a fact that the program will not run any > semi-emperical calculations with the parameter missing, although there may > be additional problems with your .hin file. Let me know if this works. > Good Luck. > Dennis M. Dalton > dennis.m.dalton@williams.edu > Department of Chemistry > Williams College > Williamstown, MA 01267 > USA > phone (413) 597-2387 > fax (413) 597-4116 The semi-empirical calculations completely ignore the atom type record in the HIN file. It is used only for molecular mechanics calculations, and mechanics calculations with the AMBER, BIO+ (aka CHARMM), and OPLS force fields will fail with atoms of type ** (since they don't have a default parameter scheme like the MM+ forcefield does), but sem-empirical calculations don't fail. If you can reproduce the problem with a semi-empirical calculation, please send the HIN file and a log file of the calculation to info@hyper.com. The log file will tell you what kind of calculation you were running. Hope this helps, Graham ------------ Graham Hurst Hypercube Inc, 7-419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 internet: hurst@hyper.com ________________________________________________________________________ From fs.sciences.WLU.EDU!DESJARDI.S@netcom.com Fri Aug 20 15:31:21 1993 To: hyperchem@autodesk.com From: "Dr. Steven Desjardins" Organization: Washington & Lee University Date: Fri, 20 Aug 1993 13:29:01 EDT Subject: network version Although I have received information about a network version of HyperChem, my distributor was unable to provide an academic price. At the non-academic price, it would be cheaper for me to buy 10 single copies. We would be willing to buy a 10 user network version at 10 times the single price (to avoid the mess with the hardware locks) but I do need some lead time to put this as a line item in the next budget. Could someone at Autodesk give me a straight answer on this? Steven G. Desjardins Department of Chemistry Washington and Lee University Lexington VA 24450 (703) 463-8873 ________________________________________________________________________ From WPI.EDU!rconnors@netcom.com Mon Aug 23 10:43:08 1993 From: Robert E Connors Date: Mon, 23 Aug 1993 08:55:52 -0400 To: hyperchem@autodesk.com Recently there was a posting about networking multiple copies of Hyperchem without hardware locks. I am interested in learning the answer to this question. ________________________________________________________________________ From chemiris.cc.binghamton.edu!dix@netcom.com Wed Aug 25 16:29:11 1993 Date: Wed, 25 Aug 93 13:32:58 -0400 From: dix@chemiris.cc.binghamton.edu (James A. Dix) Apparently-To: hyperchem@autodesk.com I am trying to request total-energy using the script query-value total-energy in Version 2 of HyperChem for SGI. The energy that comes out of HyperChem appears to be the binding energy, not the total energy as advertised in the documentation and as listed in a log file. How does one get total energy from a script? Jim Dix dix@chemiris.cc.binghamton.edu ________________________________________________________________________ From hyper!slee@autodesk.com Fri Aug 27 13:32:00 1993 From: hyper!slee@autodesk.com (Thomas Slee) Subject: Re: network version To: autodesk!DESJARDI.S%fs.sciences.WLU.EDU@netcom.com (Dr. Steven Desjardins) Date: Fri, 27 Aug 93 11:55:33 EDT Cc: autodesk!hyperchem@netcom.com (HyperChem e-mail group), autodesk!toddm@netcom.com (Todd M) Dr. Steven Desjardins writes... | | Although I have received information about a network version of | HyperChem, my distributor was unable to provide an academic price. | At the non-academic price, it would be cheaper for me to buy 10 | single copies. We would be willing to buy a 10 user network version | at 10 times the single price (to avoid the mess with the hardware | locks) but I do need some lead time to put this as a line item in the | next budget. Could someone at Autodesk give me a straight answer | on this? | Steven G. Desjardins | Department of Chemistry | Washington and Lee University | Lexington VA 24450 | (703) 463-8873 | I have forwarded this to Autodesk sales, who will be in touch with you. Tom Slee Hypercube, Inc., #7-419 Phillip St., Waterloo, Ont. N2L 3X2 Internet: slee@hyper.com Tel. (519) 725-4040 ________________________________________________________________________ From autodesk!smtpcc.autodesk.com!weigex@netcom.com Sat Aug 28 06:14:54 1993 Date: Fri, 27 Aug 93 20:50:55 PST From: weigex@smtpcc.autodesk.com To: toddm@smtpcc.autodesk.com, hyperchem@autodesk.com Subject: Re: Network version HyperChem There have been a number of inquiries regarding network capabilities of HyperChem as a result of statements made by some HyperChem dealers. With regards to this, please be advised that Autodesk is currently testing the feasability of using HyperChem on a network at a limited number of sites. At this time a network version of HyperChem is not a standard product, but it could be available as one in the future. Sorry if you got the impression from your dealer that a network version of HyperChem was available as a standard product. This being the case, you should budget for the current version. The current suggested educational price is $995 per unit. If networking capabilities are included in a subsequent version, you could upgrade by paying the upgrade fee. At this time Autodesk is unable to provide further information on new release timing, features or pricing. Todd Maerowitz Business Development Manager Scientific Modeling Division Autodesk (707) 794-1980 -----------------------------------------------------------------------------For warded message: >From WPI.EDU!rconnors@netcomsv.netcom.com Mon Aug 23 07:11:22 1993 >From: Robert E Connors >Date: Mon, 23 Aug 1993 08:55:52 -0400 >Message-Id: <199308231255.IAA25023@camd.WPI.EDU> >To: hyperchem@autodesk.com > >Recently there was a posting about networking multiple copies >of Hyperchem without hardware locks. I am interested in learning >the answer to this question. > > Hi Todd, here's some more things to think about ... It's starting, Mark ________________________________________________________________________ From uoft02.utoledo.edu!DSMITH@netcom.com Mon Aug 30 15:43:03 1993 Date: Mon, 30 Aug 1993 11:20:18 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: question To: hyperchem@autodesk.com From: IN%"dix@chemiris.cc.binghamton.edu" 25-AUG-1993 16:27:38.96 To: IN%"dsmith@uoft02.utoledo.edu" CC: Subj: Return-path: Received: from netcomsv.netcom.com (uucp3.netcom.com) by UOFT02.UTOLEDO.EDU (PMDF V4.2-10 #3438) id <01H2639BMCG00013PH@UOFT02.UTOLEDO.EDU>; Wed, 25 Aug 1993 16:26:53 EST Received: from chemiris.cc.binghamton.edu by netcomsv.netcom.com with UUCP (4.1/SMI-4.1) id AA01320; Wed, 25 Aug 93 13:22:06 PDT Received: from netcomsv.netcom.com by autodesk.com (4.1/MADMAX-RED-CUCCIA) id AA27590; Wed, 25 Aug 93 12:11:36 PDT Received: from chemiris.cc.binghamton.edu by netcomsv.netcom.com (4.1/SMI-4.1) id AA07910; Wed, 25 Aug 93 10:37:12 PDT Received: by chemiris.cc.binghamton.edu (920330.SGI/920502.SGI) for hyperchem@autodesk.com id AA10261; Wed, 25 Aug 93 13:32:58 -0400 Date: Wed, 25 Aug 1993 13:32:58 -0400 From: dix@chemiris.cc.binghamton.edu (James A. Dix) To: dsmith@uoft02.utoledo.edu Message-id: <9308251732.AA10261@chemiris.cc.binghamton.edu> X-Envelope-to: dsmith Content-transfer-encoding: 7BIT Apparently-To: hyperchem@autodesk.com I am trying to request total-energy using the script query-value total-energy in Version 2 of HyperChem for SGI. The energy that comes out of HyperChem appears to be the binding energy, not the total energy as advertised in the documentation and as listed in a log file. How does one get total energy from a script? Jim Dix dix@chemiris.cc.binghamton.edu ________________________________________________________________________ From hyper!hurst@autodesk.com Tue Aug 31 13:41:28 1993 Date: Tue, 31 Aug 93 13:01:26 -0400 From: hyper!hurst@autodesk.com (Graham Hurst) To: dix@chemiris.cc.binghamton.edu (James A. Dix) Subject: Getting total energy from script Cc: autodesk!hyperchem@netcom.com Jim Dix wrote: > I am trying to request total-energy using the script > query-value total-energy in Version 2 of HyperChem for > SGI. The energy that comes out of HyperChem appears to > be the binding energy, not the total energy as advertised > in the documentation and as listed in a log file. How does > one get total energy from a script? > Jim Dix > dix@chemiris.cc.binghamton.edu Unfortunately the total energy is only available from the log file for release 2 of HyperChem (both Windows and SGI). This has been fixed in Release 3 for Windows. It would be possible to get the total energy by adding the atomic energies (from the parameter file) to the binding energy, but that would need a program rather than a simple script file. Cheers, Graham ------------ Graham Hurst Hypercube Inc, 7-419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 internet: hurst@hyper.com