NMR-Software

Darrell R. Davis davis at adenosine.pharm.utah.edu
Wed Mar 4 12:13:54 EST 1992


In article <1992Mar4.121538.12178 at urz.unibas.ch>, erhard at urz writes:
>Hallo Everybody
>I am looking for all kinds of Software concerning Nuclear Magnetic Resonance.
>I want to know about Sources (Adresses of Companies, Freeware, Mailboxes etc.)
>I am quiet new in this business, but I am shure there must be a lot existing !
>We use the BRUKER aspect 3000 computer both on our 400MHz High resolution
>Maschine and our 80MHz 24cm Biospec.
>We have various Macs and IBMs, and we are willing to buy a Sparc or Indigo if
>we can figure out, which is the best solution.
>Please give answers in this NEWS-GROUP, so that anybody might have access to
>every Information
>					Thank You 

This is not a complete list, but some of what I know about.  The
suggested platforms are based on what I know about the capabilities of
the software, what the companies use to develop the software, and
personal bias (a healthy amount).

Biosym - Has a new product(s) called NMRchitect.  This product is a
module in their molecular modeling package, it costs real money.  Phone
number is (619) 458-9990.  Suggested platform, SGI.

Tripos - Is due to release a comprehensive package sometime in March
to process NMR data and do structure refinement, also costs real money.
Phone 800-323-2960.  Suggested platform, SGI

Polygen - Working on something, don't know the status.  Their modeling
software (Quanta) is quite good.  Costs real money.  (617) 890-2888
Suggested platform, SGI

Biostructure - French company.  Don't know anything about them or
their software.  Recieved a recent Fax.  Looks like a general utility
package for mechanics and dynamics.  Contains the GROMOS and AMBER
force fields, grapevine says they are working on NMR interface as
well.  Phone (33) 88 67 98 00, E-mail E702BS at FRCCSC21.  Demo tapes are
available.  I haven't seen this software.

NMRI - NMR data processing and structure determination software.
Provides software as well as turnkey systems.  One of the few
integrated NMR/modeling packages.  Costs real money, even for academic
organizations. Phone (315) 424-0329.  Runs on most platforms although
features will vary.  IBM R6000, Sun, SGI, Stardent, CM, etc. etc.

Hare Research - NMR data processing (FELIX), structure determination
using distance geometry (DSPACE).  The FELIX predecessor, FTNMR, has
long been the software of choice for off-line data processing.
Traditionally this has been free to academics, but is now available
for a nominal maintenance fee.  Industry has to pay real money.  Phone
800-727-4273.  Runs on PC's, Sun, SGI, Stardent, IBM Risc.  Old
versions for VAX, Convex might be available.  Development is done on
SGI which coupled with graphics performance makes this the platform
choice.

Several academic groups have programs that are used for specific
tasks.  IRMA (relaxation matrix software, available from Kapteins
group in the Netherlands); MARDIGRAS (relaxation matrix, available
from Tom James at UCSF); XPLOR (MD/simulated annealing, available from
Axel Brunger at Yale).  There are others as well so I hope I haven't
insulted anyone.  Of course the instrument manufactures all have NMR
data processing software.


--------------------------------------------------------------
     
Darrell R. Davis     
Assistant Professor  
Medicinal Chemistry  
University of Utah  
SLC,  UT  84112  
(801) 581-7006  
FAX:  581-7087  
davis at adenosine.pharm.utah.edu  
--------------------------------------------------------------




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