From:	Mike Kotelyanski <kotelyan-0at0-che.udel.edu>
Date:	Tue, 1 Aug 1995 14:42:39 +22305241 (EDT)
Subject:	Re: CCL:Search Software for DEC Alpha

Just a curiosity
What's so special about DEC? From you r message it looks as it runs under the
X-xindows

Michael Kotelyanskii PhD
Department of Chemical Engineering
University of Delaware                          kotelyan # - at - # che.udel.edu
Newark DE 19716


On Tue, 1 Aug 1995, Berkley Shands wrote:

> To:	All DEC Alpha (Digital Unix) Small Molecule Modelers
>
>
> 	We are exploring the possibilities of providing a high
> performance, high precision Systematic Search based modeling package.
>
> Functionality which might be included:
>
> 	a) Analytic and non-analytic Ring closure solutions
> 	   of linear and closed structures.
> 	b) Automatic SMP decomposition of workload
> 	c) Manual decomposition for workstation farms
> 	d) Generalized Systematic Search with full debugging
> 	e) Family Analysis of generated conformers
> 	f) RMS analysis of family data and arbitrary MOL2
> 	   collections
> 	g) Menu driven, programmable X11 based interface
> 	h) Command line interface for user driven applications
> 	i) Post-Script format documentation
> 	j) NO real time support for bug fixes
> 	k) Pre-searched segments (tuples) allowing
> 	   for backbone / sidechain analysis
> 	   or cyclic structure pre-searching (200X to 6,000X speedup)
> 	l) Accuracy improvements for MM2/MM3 (7 place coordinates)
> 	m) Source code to the MM2/MM3 accuracy improvements
> 	n) Conversion software for MM2/MM3 output to MOL2 format
> 	o) User supplied force field information
> 	   (local energy evaluations only)
> 	p) Contour / Template fitting of molecular series
>
> 	This package would run ONLY on DEC Alphas running version 3.0 or
> later of OSF1 (Digital Unix). If there is sufficient interest,
> we would make this package generally available to academic users
> over the internet via FTP.
>
> 	For more details or suggestions regarding distribution of this
> software, please respond via email to "berkley-: at :-wubs.wustl.edu".
>
> -------This is added Automatically by the Software--------
> -- Original Sender Envelope Address: owner-chemistry &$at$& ccl.net
> -- Original Sender From: Address: berkley;at;wubs.wustl.edu
> CHEMISTRY \\at// ccl.net -- everyone     | CHEMISTRY-REQUEST \\at// ccl.net --
coordinator
> MAILSERV-0at0-ccl.net: HELP CHEMISTRY  | Gopher: www.ccl.net 73
> Anon. ftp www.ccl.net     | CHEMISTRY-SEARCH # - at - # ccl.net -- archive
search
> http://www.ccl.net/chemistry.html |
for info send: HELP SEARCH to MAILSERV
>




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