From phys13 $#at#$ unix.york.ac.uk Mon Dec 5 12:23:59 1994 Received: from leeman.york.ac.uk for phys13 -x- at -x- unix.york.ac.uk by www.ccl.net (8.6.9/930601.1506) id LAA13301; Mon, 5 Dec 1994 11:32:29 -0500 Received: from tower.york.ac.uk by leeman.york.ac.uk with SMTP (PP) id <16673-0%!at!%leeman.york.ac.uk>; Mon, 5 Dec 1994 14:59:32 +0000 Received: by tower.york.ac.uk (940715.SGI.52/931108.SGI.ANONFTP) for :~at~:leeman.york.ac.uk:chemistry:~at~:ccl.net id AA26111; Mon, 5 Dec 94 15:02:05 GMT Date: Mon, 5 Dec 1994 15:02:03 +0000 From: RJ Greenall X-Sender: phys13[ AT ]tower.york.ac.uk To: chemistry "-at-" ccl.net Subject: SUMMARY: Animation on a 486 PC. Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Three people emailed wanting to see a summary, so here it is. Had to edit out a very long section on Hyperchem, ChemPlus and HyperNMR by Graham Hurst, but I'm sure he would forward you a version if you email him ( as well as .signatures etc ). Kept the price list for these products though, since this is usually a deciding factor in academia whether you will email him for more details ! Original post: > > > Hi, > > Is there any software (free or commercial) to > graphically demonstrate MD simulation on a 486 PC > which would impress school children and possibly persuade > them to take up courses in molecular biophysics/computational > chemistry ? > > Full MD facilities would be preferable, but packages > that could impressively animate say, amber trajectories, would > also be very useful. > > Thanks. > From: Bill Ross If you want to run Unix, mdxvu by Mark Forster (from QCPE) may do the trick. It reads amber trajectories anyway. He wrote "It has been accepted by QCPE (number 627 SGRW I think)" back in 1992 when he was about to go work at Biosym - maybe he's still there. Bill Ross ======================================== From: Jeffrey J Gosper I have recently written a program that runs under windows on a PC which can animate molecular phenomena such as reactions, vibrations, etc. At present my program does not read in AMBER trajectories directly however I am interesting in looking at the file format so that I could incorporate a conversion module. However, if you can generate a concatinated xyz format file then my program can read it in and animate it. The only other consideration is the size of the molecules you are interested in my program works very well with small molecules but it can handle (and produce) animation sequences for medium sized molecules. If your interest in my program please contact me directly and please send me information and a typical amber file so I can possible included the converter in my program. ======================================== From: Frits Daalmans If you put Linux on your PC, you will have all free UNIX MD codes available to you, and you can use X-windows. For more information: finger torvalds ^%at%^ klaava.helsinki.fi Linux is a GPL (Copyleft) UNIX clone, and is POSIX compliant. We are thinking of using it to teach 2nd year chemistry students MD and MM. Greetings, Frits ======================================== From: mirko&$at$&sara.nl Hello, Since I am Macintosh-based I don't have many info on 486-software, but when I started MM, I used PCModel (Serena Software) on PC and Mac. The graphics are not very beautiful, but you can see a molecule move and vibrate with every iteration (finding H-bonds for 2 formic acid molecules, etc.) Maybe it can be of help. Sincerely, Mirko Kranenburg ======================================== From: Jim_Bareman.XRCC %-% at %-% xerox.com HyperChem is probably ideal for these purposes... -Jim ======================================== From: Graham Hurst HyperChem can run and playback MD simulations. A relatively unique capability is the ability to do MD with quantum mechanical calculation of forces and energies so that reactions with bond forming and breaking can be simulated. Here's more info on HyperChem: The following includes a flyer describing HyperChem, feature summaries for HyperChem, ChemPlus and HyperNMR and a price list. The HyperChem free demo version is available in PKZIP format from www.ccl.net in pub/chemistry/software/MS-WINDOWS/hcdemo.zip and it can be downloaded via anonymous ftp using binary transfer mode. ***************************************************************** ( Extensive literature on products ... thought it was too much for the general chemistry list so deleted, I'm sure Graham Hurst would be glad to forward you a copy if you are interested. Thought I would include the price list though, since this it more vital on whether you may follow this product up ! ) ***************************************************************** Hypercube Inc. Scientific Software Suggested Retail Price List (Prices in US dollars) Item Code Description Commercial Govt. Price and Education Price =================================================================== Software for PC's. HCHEM4-WIN HyperChem Release 4 for Windows 1995 995 CPLUS1-WIN ChemPlus Release 1 for Windows 795 495 HNMR1-WIN HyperNMR Release 1 for Windows 995 695 ------------------------------------------------------------------- Network Licensing Prices for HyperChem HCHEM4-WIN1 Network HChem Rel. 4 for Windows 1995 995 (1 Licence) HCHEM4-WIN5 Network HChem Rel. 4 for Windows 7995 3995 (5 Licences) HCHEM4- Network HChem Rel. 4 for Windows 14000 7000 WIN10 (10 Licences) HCHEM4- Network HChem Rel. 4 for Windows 24000 12000 WIN25 (25 Licences) HCHEM4- Network HChem Rel. 4 for Windows 32000 16000 WIN50 (50 Licences) HCHEM4-WINA Network HChem Rel. 4 for Windows 50000 25000 (Unlimited) HCMAN-WIN Extra HyperChem Rel. 4 Manual 150 150 Set for Windows ------------------------------------------------------------------- Upgrade Prices for HyperChem HC4UP3-WIN HyperChem Rel. 3 to 4 Update 195 195 HC4UP2-WIN HyperChem Rel. 2 to 4 Update 495 495 HC4UPN-WIN Update of N Non-Networking to Free Free Networking HC4 with N licenses ------------------------------------------------------------------- UNIX computational modules HNEWT4-UN1 Molecular Mechanics Back End - 2000 1000 UNIX (1) HNEWT4-UNA Molecular Mechanics Back End - 5000 2500 UNIX (Site) HNDO4-UN1 Semi Empirical Back End - UNIX 2000 1000 (1) HNDO4-UNA Semi Empirical Back End - UNIX 5000 2500 (Site) ------------------------------------------------------------------- o All PC software comes on 1.44 Mb diskettes. o Shipping costs are not included in prices. Hypercube, Inc. 419 Phillip St., Waterloo, Ont. Canada, N2L 3X2 TEL: (800) 960-1871, (519) 725-4040 FAX: (519) 725-5193 Internet E-Mail: info-!at!-hyper.com Graham Hurst (hurst(+ at +)hyper.com) ======================================== From: Lars Ojamae You may want to have a look at the molecular animation program "moviemol". It runs on PC's and on silicon graphics Indigo and IBM RISC/6000 workstations. More information and a shareware version can be obtained by anonymous ftp from chem-ftp.mps.ohio-state.edu. Best regards, Dr. Lars Ojamae Phone (614) 292-7806