SUMMARY: Animation on a 486 PC.
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 <ross -8 at 8- cgl.ucsf.edu>
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 <Jeffrey.Gosper -8 at 8- brunel.ac.uk>
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 <frits -8 at 8- rulglj.LeidenUniv.nl>
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 -8 at 8- 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 -8 at 8- 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 -8 at 8- xerox.com
HyperChem is probably ideal for these purposes...
-Jim
========================================
From: Graham Hurst <hurst -8 at 8- hyper.hyper.com>
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 -8 at 8- hyper.com
Graham Hurst (hurst -8 at 8- hyper.com)
========================================
From: Lars Ojamae <lars -8 at 8- sodium.mps.ohio-state.edu>
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